4-(cyclopropylmethyl)-10,14,17-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraene-15-carboxamide

• ChemBase编号: 128536
• 分子式: C32H34N4O6
• 平均质量: 570.63556
• 单一同位素质量: 570.24783483
• SMILES: CC(C)(c1nc(no1)c1ccccc1)NC(=O)C1=C(C2C34CCN(C(C3(C1)O)Cc1c4c(c(cc1)O)O2)CC1CC1)O
• Canonical SMILES: O=C(C1=C(O)C2C34C(C1)(O)C(Cc1c4c(O2)c(O)cc1)N(CC3)CC1CC1)NC(c1onc(n1)c1ccccc1)(C)C
• InChI: InChI=1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)
• InChIKey: AXQACEQYCPKDMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-10,14,17-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,14-tetraene-15-carboxamide
• IUPAC传统名: 4-(cyclopropylmethyl)-10,14,17-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,14-tetraene-15-carboxamide
• 别名: Naldemedine

登记号

• CAS号: 916072-89-4
• PubChem SID: 162222843
• PubChem CID: 71308244; 135626906
• 维基百科标题: Naldemedine

理论计算性质

• Acid pKa: 5.701225
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.21176632
• LogD (pH = 7.4): -0.14050809
• Log P: -0.007021618
• 摩尔折射率: 165.7844 cm^3
• 极化性: 59.695156 Å^3
• 极化表面积: 141.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

药理学性质

• 给药途径: Oral
• 法定药品分级: Investigational New Drug