N-[(3R,4S)-1-(2-chloro-3-methylbenzoyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 346863
• 分子式: C17H23ClN2O2
• 平均质量: 322.82972
• 单一同位素质量: 322.14480567
• SMILES: N1(C(=O)c2c(c(ccc2)C)Cl)C[C@@H]([C@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)C(=O)c1cccc(c1Cl)C
• InChI: InChI=1S/C17H23ClN2O2/c1-10(2)14-8-20(9-15(14)19-12(4)21)17(22)13-7-5-6-11(3)16(13)18/h5-7,10,14-15H,8-9H2,1-4H3,(H,19,21)/t14-,15+/m1/s1
• InChIKey: APZDLILSYPMKDJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-chloro-3-methylbenzoyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-(2-chloro-3-methylbenzoyl)-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-[(3R*,4S*)-1-(2-chloro-3-methylbenzoyl)-4-isopropyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.905634
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5696802
• LogD (pH = 7.4): 2.5696802
• Log P: 2.5696802
• 摩尔折射率: 88.302 cm^3
• 极化性: 33.87647 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.44
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3