(3aR,5R,6S,7aS)-N-(5-acetamido-2-methoxyphenyl)-5,6-dihydroxy-octahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 426625
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: N1(C(=O)Nc2cc(NC(=O)C)ccc2OC)C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: COc1ccc(cc1NC(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)NC(=O)C
• InChI: InChI=1S/C18H25N3O5/c1-10(22)19-13-3-4-17(26-2)14(7-13)20-18(25)21-8-11-5-15(23)16(24)6-12(11)9-21/h3-4,7,11-12,15-16,23-24H,5-6,8-9H2,1-2H3,(H,19,22)(H,20,25)/t11-,12+,15+,16-
• InChIKey: ONKAZRCGMYCRLA-CRJCFHLZSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-N-(5-acetamido-2-methoxyphenyl)-5,6-dihydroxy-octahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,5R,6S,7aS)-N-(5-acetamido-2-methoxyphenyl)-5,6-dihydroxy-octahydroisoindole-2-carboxamide
• 别名: (3aR*,5R*,6S*,7aS*)-N-[5-(acetylamino)-2-methoxyphenyl]-5,6-dihydroxyoctahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.72079
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.49566597
• LogD (pH = 7.4): -0.49568543
• Log P: -0.4956657
• 摩尔折射率: 97.6323 cm^3
• 极化性: 36.495968 Å^3
• 极化表面积: 111.13 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: 5
• 质子供体: 4
• Log P: -0.59
• LOG S: -2.66
• 极化表面积: 111.13 Å^2
• 可自由旋转的化学键: 3