(3aS,6aS)-2-(cyclopropylmethyl)-5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 622304
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)Cc1c(c2c(o1)ccc(c2)C)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O
• InChI: InChI=1S/C22H26N2O4/c1-13-3-6-18-16(7-13)14(2)19(28-18)10-23-9-17-20(25)24(8-15-4-5-15)12-22(17,11-23)21(26)27/h3,6-7,15,17H,4-5,8-12H2,1-2H3,(H,26,27)/t17-,22-/m0/s1
• InChIKey: JPXJFLOHJCEGFX-JTSKRJEESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(cyclopropylmethyl)-5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(cyclopropylmethyl)-5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopropylmethyl)-5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8170905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33884063
• LogD (pH = 7.4): -0.3328375
• Log P: -0.33218777
• 摩尔折射率: 104.6865 cm^3
• 极化性: 41.388058 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.98
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5