2,5-dichloro-N-{2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}benzamide

• ChemBase编号: 349875
• 分子式: C17H20Cl2N2O3
• 平均质量: 371.2583
• 单一同位素质量: 370.08509787
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)C(=O)CNC(=O)c1c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCC(=O)N1C[C@H]([C@](C1)(O)C1CC1)C)Cl
• InChI: InChI=1S/C17H20Cl2N2O3/c1-10-8-21(9-17(10,24)11-2-3-11)15(22)7-20-16(23)13-6-12(18)4-5-14(13)19/h4-6,10-11,24H,2-3,7-9H2,1H3,(H,20,23)/t10-,17+/m1/s1
• InChIKey: JKLKIDUTFGRECW-QGHHPUGFSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dichloro-N-{2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}benzamide
• IUPAC传统名: 2,5-dichloro-N-{2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}benzamide
• 别名: 2,5-dichloro-N-{2-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.087166
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8158138
• LogD (pH = 7.4): 1.815813
• Log P: 1.8158138
• 摩尔折射率: 92.4498 cm^3
• 极化性: 35.809376 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.38
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4