(3aS,6aS)-2-cyclopentyl-5-[3-(dimethylamino)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 314093
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc(N(C)C)ccc1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C(=O)c1cccc(c1)N(C)C)C1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-22(2)18-9-5-6-15(10-18)19(25)24-12-16-11-23(17-7-3-4-8-17)13-21(16,14-24)20(26)27/h5-6,9-10,16-17H,3-4,7-8,11-14H2,1-2H3,(H,26,27)/t16-,21-/m0/s1
• InChIKey: MNZUGKNFGREDJH-KKSFZXQISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6949375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76022196
• LogD (pH = 7.4): -0.7403122
• Log P: -0.74026877
• 摩尔折射率: 105.4412 cm^3
• 极化性: 39.94275 Å^3
• 极化表面积: 64.09 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: 2.02
• LOG S: -3.63
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4