(3aR,6aR)-2-acetyl-5-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 433663
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)CCC(=O)N1c2c(CCC1)cccc2)C(=O)O
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C21H27N3O4/c1-15(25)23-12-17-11-22(13-21(17,14-23)20(27)28)10-8-19(26)24-9-4-6-16-5-2-3-7-18(16)24/h2-3,5,7,17H,4,6,8-14H2,1H3,(H,27,28)/t17-,21-/m1/s1
• InChIKey: VRCQUGAYFBRQAY-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0682611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5601835
• LogD (pH = 7.4): -2.561165
• Log P: -2.559337
• 摩尔折射率: 104.0167 cm^3
• 极化性: 40.237057 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.69
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4