(2S)-1-[(2R)-2-[2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}acetamido)acetamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 212261
• 分子式: C32H32N6O9
• 平均质量: 644.63128
• 单一同位素质量: 644.22307663
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)NCC(=O)N[C@@H](C(=O)N1[C@H](C(=O)N)CCC1)Cc1nc[nH]c1)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(COc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2)NCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1c[nH]cn1
• InChI: InChI=1S/C32H32N6O9/c33-31(42)24-2-1-7-38(24)32(43)23(11-19-13-34-17-36-19)37-28(39)14-35-29(40)16-46-20-4-5-21-26(12-20)47-15-22(30(21)41)18-3-6-25-27(10-18)45-9-8-44-25/h3-6,10,12-13,15,17,23-24H,1-2,7-9,11,14,16H2,(H2,33,42)(H,34,36)(H,35,40)(H,37,39)/t23-,24+/m1/s1
• InChIKey: ANFISYOFZDNDKD-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(2R)-2-[2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}acetamido)acetamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[(2R)-2-[2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy}acetamido)acetamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164268171
• PubChem CID: 16404354

理论计算性质

• Acid pKa: 11.516359
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -1.7562107
• LogD (pH = 7.4): -1.0242085
• Log P: -0.97390556
• 摩尔折射率: 163.151 cm^3
• 极化性: 63.03799 Å^3
• 极化表面积: 204.27 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds