(3aR,6aR)-2-(2-chloro-3-methylbenzoyl)-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 701539
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(c(ccc3)C)Cl)C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1cccc(c1Cl)C)C(=O)O
• InChI: InChI=1S/C18H21ClN2O3/c1-3-7-20-8-13-9-21(11-18(13,10-20)17(23)24)16(22)14-6-4-5-12(2)15(14)19/h3-6,13H,1,7-11H2,2H3,(H,23,24)/t13-,18-/m1/s1
• InChIKey: YBTOCIKDVUQUQV-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35428387
• LogD (pH = 7.4): -0.36144215
• Log P: -0.35316613
• 摩尔折射率: 93.6081 cm^3
• 极化性: 35.597034 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: 2.63
• LOG S: -3.99
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4