4-chloro-N-[(3R,4S)-1-cyclobutanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-3-methylbenzamide

• ChemBase编号: 380400
• 分子式: C20H25ClN2O2
• 平均质量: 360.8777
• 单一同位素质量: 360.16045573
• SMILES: N1(C(=O)C2CCC2)C[C@@H]([C@@H](NC(=O)c2cc(c(cc2)Cl)C)C1)C1CC1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccc(c(c1)C)Cl)C1CCC1
• InChI: InChI=1S/C20H25ClN2O2/c1-12-9-15(7-8-17(12)21)19(24)22-18-11-23(10-16(18)13-5-6-13)20(25)14-3-2-4-14/h7-9,13-14,16,18H,2-6,10-11H2,1H3,(H,22,24)/t16-,18+/m1/s1
• InChIKey: GWYCMOCYBWSERJ-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(3R,4S)-1-cyclobutanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-3-methylbenzamide
• IUPAC传统名: 4-chloro-N-[(3R,4S)-1-cyclobutanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-3-methylbenzamide
• 别名: 4-chloro-N-[(3R*,4S*)-1-(cyclobutylcarbonyl)-4-cyclopropylpyrrolidin-3-yl]-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.906667
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3303187
• LogD (pH = 7.4): 3.3303192
• Log P: 3.3303192
• 摩尔折射率: 98.5 cm^3
• 极化性: 37.92966 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.81
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4