(3aS,6aS)-2-cyclopentanecarbonyl-5-(1H-indol-7-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 591699
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1c2[nH]ccc2ccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1cccc2c1[nH]cc2)C(=O)O)C1CCCC1
• InChI: InChI=1S/C22H27N3O3/c26-20(16-4-1-2-5-16)25-12-18-11-24(13-22(18,14-25)21(27)28)10-17-7-3-6-15-8-9-23-19(15)17/h3,6-9,16,18,23H,1-2,4-5,10-14H2,(H,27,28)/t18-,22-/m0/s1
• InChIKey: ABWMQDAHVPTVCM-AVRDEDQJSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopentanecarbonyl-5-(1H-indol-7-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopentanecarbonyl-5-(1H-indol-7-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-(1H-indol-7-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5871828
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56866395
• LogD (pH = 7.4): -0.5654921
• Log P: -0.5648751
• 摩尔折射率: 106.2292 cm^3
• 极化性: 42.365913 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.12
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4