N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-4-chloro-2-methylbenzamide

• ChemBase编号: 321264
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: C(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)CC(=O)N)c1c(cc(cc1)Cl)C
• Canonical SMILES: NC(=O)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-10-6-12(18)4-5-13(10)17(23)20-15-8-21(9-16(19)22)7-14(15)11-2-3-11/h4-6,11,14-15H,2-3,7-9H2,1H3,(H2,19,22)(H,20,23)/t14-,15+/m1/s1
• InChIKey: WDSHGWIDBJSQLK-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.041094
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.01862656
• LogD (pH = 7.4): 1.386067
• Log P: 1.5501007
• 摩尔折射率: 90.1354 cm^3
• 极化性: 34.673256 Å^3
• 极化表面积: 75.43 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: 1.77
• LOG S: -3.16
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5