(3aR,6aR)-2-(3-chloro-4-methylbenzoyl)-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 543201
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1cc(c(cc1)C)Cl)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc(c(c1)Cl)C)C(=O)O
• InChI: InChI=1S/C17H21ClN2O4/c1-11-2-3-12(6-14(11)18)15(22)20-8-13-7-19(4-5-21)9-17(13,10-20)16(23)24/h2-3,6,13,21H,4-5,7-10H2,1H3,(H,23,24)/t13-,17-/m1/s1
• InChIKey: OBAYAGOEIJTKSM-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0032246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7759715
• LogD (pH = 7.4): -1.7803648
• Log P: -1.7753413
• 摩尔折射率: 90.7377 cm^3
• 极化性: 34.657272 Å^3
• 极化表面积: 81.08 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: 2
• Log P: 1.3
• LOG S: -2.88
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4