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

• ChemBase编号: 334137
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: [C@@]12([C@H](CN(C1)Cc1cc3c(n(cc3)C)cc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1ccc2c(c1)ccn2C)C(=O)O
• InChI: InChI=1S/C18H23N3O2/c1-19-9-15-10-21(12-18(15,11-19)17(22)23)8-13-3-4-16-14(7-13)5-6-20(16)2/h3-7,15H,8-12H2,1-2H3,(H,22,23)/t15-,18-/m0/s1
• InChIKey: PHHOJINFDYCDQR-YJBOKZPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8268113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5431678
• LogD (pH = 7.4): -1.8055569
• Log P: -1.2784717
• 摩尔折射率: 90.2535 cm^3
• 极化性: 35.974865 Å^3
• 极化表面积: 48.71 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.26
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 3