(3aR,6aR)-2-acetyl-5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 453845
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1[nH]c2c(c1C)cccc2Cl)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1[nH]c2c(c1C)cccc2Cl)C(=O)O
• InChI: InChI=1S/C19H22ClN3O3/c1-11-14-4-3-5-15(20)17(14)21-16(11)8-22-6-13-7-23(12(2)24)10-19(13,9-22)18(25)26/h3-5,13,21H,6-10H2,1-2H3,(H,25,26)/t13-,19-/m1/s1
• InChIKey: NILWPWLIAHJYTK-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.446615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1933118
• LogD (pH = 7.4): -1.2113972
• Log P: -1.1917442
• 摩尔折射率: 99.3515 cm^3
• 极化性: 39.38965 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.14
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3