(3aS,6aS)-2-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 603311
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: [C@]12([C@@H](CN(C1)Cc1[nH]c3c(c1C)cc(cc3)OC)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1[nH]c2c(c1C)cc(cc2)OC)C(=O)O
• InChI: InChI=1S/C21H29N3O4/c1-14-17-8-16(28-3)4-5-18(17)22-19(14)11-24-10-15-9-23(6-7-27-2)12-21(15,13-24)20(25)26/h4-5,8,15,22H,6-7,9-13H2,1-3H3,(H,25,26)/t15-,21-/m1/s1
• InChIKey: SSCVDOMSNURLCO-QVKFZJNVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-5-(2-methoxyethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(2-methoxyethyl)-5-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7476661
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3462493
• LogD (pH = 7.4): -1.6621512
• Log P: -1.2707443
• 摩尔折射率: 107.7822 cm^3
• 极化性: 42.861134 Å^3
• 极化表面积: 78.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.73
• LOG S: -5.57
• 极化表面积: 78.03 Å^2
• 可自由旋转的化学键: 7