(3aR,6aR)-2-acetyl-5-(2-{[(4-methylphenyl)methyl]carbamoyl}ethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 541190
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)CCC(=O)NCc1ccc(cc1)C)C(=O)O
• Canonical SMILES: O=C(NCc1ccc(cc1)C)CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C20H27N3O4/c1-14-3-5-16(6-4-14)9-21-18(25)7-8-22-10-17-11-23(15(2)24)13-20(17,12-22)19(26)27/h3-6,17H,7-13H2,1-2H3,(H,21,25)(H,26,27)/t17-,20-/m1/s1
• InChIKey: PCWQUIRVHDJOMS-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-(2-{[(4-methylphenyl)methyl]carbamoyl}ethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-(2-{[(4-methylphenyl)methyl]carbamoyl}ethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-{3-[(4-methylbenzyl)amino]-3-oxopropyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2784362
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.689101
• LogD (pH = 7.4): -2.688829
• Log P: -2.6876786
• 摩尔折射率: 101.0856 cm^3
• 极化性: 39.05811 Å^3
• 极化表面积: 89.95 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: 0.9
• LOG S: -2.69
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6