(4aR,8aR)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 361127
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1oc(nn1)C1CC1)O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nnc(o1)C1CC1)O
• InChI: InChI=1S/C19H29N5O3/c25-18(23-7-1-2-8-23)24-10-6-19(26)5-9-22(11-15(19)12-24)13-16-20-21-17(27-16)14-3-4-14/h14-15,26H,1-13H2/t15-,19-/m1/s1
• InChIKey: CVFVACOPNYTLLN-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4155178
• LogD (pH = 7.4): -1.3095669
• Log P: -1.2386582
• 摩尔折射率: 101.1969 cm^3
• 极化性: 38.30996 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.09
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 3