3-chloro-N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-methylbenzamide

• ChemBase编号: 651084
• 分子式: C17H23ClN2O2
• 平均质量: 322.82972
• 单一同位素质量: 322.14480567
• SMILES: [C@H]1([C@@H](C2CC2)CN(C1)CCO)NC(=O)c1cc(c(cc1)C)Cl
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C17H23ClN2O2/c1-11-2-3-13(8-15(11)18)17(22)19-16-10-20(6-7-21)9-14(16)12-4-5-12/h2-3,8,12,14,16,21H,4-7,9-10H2,1H3,(H,19,22)/t14-,16+/m1/s1
• InChIKey: HFKWGONJXBUDGO-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-methylbenzamide
• IUPAC传统名: 3-chloro-N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-methylbenzamide
• 别名: 3-chloro-N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.835607
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.63936263
• LogD (pH = 7.4): 1.1204805
• Log P: 2.188958
• 摩尔折射率: 88.5209 cm^3
• 极化性: 34.064533 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.89
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5