(3aS,6aS)-2-cyclobutanecarbonyl-5-[2-(2,3-dimethylphenoxy)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 846020
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)CCOc1c(c(ccc1)C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCOc1cccc(c1C)C)C(=O)O)C1CCC1
• InChI: InChI=1S/C22H30N2O4/c1-15-5-3-8-19(16(15)2)28-10-9-23-11-18-12-24(20(25)17-6-4-7-17)14-22(18,13-23)21(26)27/h3,5,8,17-18H,4,6-7,9-14H2,1-2H3,(H,26,27)/t18-,22-/m0/s1
• InChIKey: SIRGTJPVWBBVHD-AVRDEDQJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1782122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16252321
• LogD (pH = 7.4): -0.16661017
• Log P: -0.16151232
• 摩尔折射率: 106.5637 cm^3
• 极化性: 41.390556 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 3.27
• LOG S: -4.81
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6