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

• ChemBase编号: 710733
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [C@]12([C@@H](CN(C1)Cc1cc3c([nH]cc3)cc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc2c(c1)cc[nH]2)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-25-7-6-21-10-16-11-22(13-19(16,12-21)18(23)24)9-14-2-3-17-15(8-14)4-5-20-17/h2-5,8,16,20H,6-7,9-13H2,1H3,(H,23,24)/t16-,19-/m1/s1
• InChIKey: CDRQRUQEVLHGSV-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.808721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7575676
• LogD (pH = 7.4): -2.0332086
• Log P: -1.5480546
• 摩尔折射率: 96.4003 cm^3
• 极化性: 38.580692 Å^3
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -4.93
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 6