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

• ChemBase编号: 639580
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2C[C@@]3([C@H](C2)CN(C3)CCC)C(=O)O)cn(c2c1cccc2)C
• Canonical SMILES: CCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1cn(c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-3-8-22-9-14-10-23(13-20(14,12-22)19(25)26)18(24)16-11-21(2)17-7-5-4-6-15(16)17/h4-7,11,14H,3,8-10,12-13H2,1-2H3,(H,25,26)/t14-,20-/m0/s1
• InChIKey: GRSYJDCWBLKWPK-XOBRGWDASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4623652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0039245
• LogD (pH = 7.4): -1.0017767
• Log P: -1.0011693
• 摩尔折射率: 99.8552 cm^3
• 极化性: 39.12391 Å^3
• 极化表面积: 65.78 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: 1
• Log P: 1.7
• LOG S: -3.24
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4