N-[(2-chlorophenyl)methyl]-3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]propanamide

• ChemBase编号: 862541
• 分子式: C18H25ClN2O2
• 平均质量: 336.8563
• 单一同位素质量: 336.16045573
• SMILES: [C@@]1(C2CC2)([C@@H](CN(C1)CCC(=O)NCc1c(Cl)cccc1)C)O
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCN1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C18H25ClN2O2/c1-13-11-21(12-18(13,23)15-6-7-15)9-8-17(22)20-10-14-4-2-3-5-16(14)19/h2-5,13,15,23H,6-12H2,1H3,(H,20,22)/t13-,18+/m1/s1
• InChIKey: QEPXNFHRLFPCAG-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.917676
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3550622
• LogD (pH = 7.4): -0.34804243
• Log P: 2.0921862
• 摩尔折射率: 92.0153 cm^3
• 极化性: 36.191906 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.48
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6