(3aS,6aS)-2-propyl-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 689956
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc3c(cc1)CCCC3)CN(C2)CCC)C(=O)O
• Canonical SMILES: CCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc2c(c1)CCCC2)C(=O)O
• InChI: InChI=1S/C21H28N2O3/c1-2-9-22-11-18-12-23(14-21(18,13-22)20(25)26)19(24)17-8-7-15-5-3-4-6-16(15)10-17/h7-8,10,18H,2-6,9,11-14H2,1H3,(H,25,26)/t18-,21-/m0/s1
• InChIKey: SWHBDIBIGUSQNJ-RXVVDRJESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-propyl-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-propyl-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-propyl-5-(5,6,7,8-tetrahydronaphthalen-2-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2090034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12716743
• LogD (pH = 7.4): 0.12795465
• Log P: 0.1285467
• 摩尔折射率: 101.3542 cm^3
• 极化性: 38.641804 Å^3
• 极化表面积: 60.85 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: 3.06
• LOG S: -4.41
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4