N-[(3R,4S)-1-[(3-chloro-4-methoxyphenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase编号: 687622
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCO)C1)C1CC1)Cc1cc(c(cc1)OC)Cl
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C18H25ClN2O3/c1-24-17-5-2-12(8-15(17)19)9-21-10-14(13-3-4-13)16(11-21)20-18(23)6-7-22/h2,5,8,13-14,16,22H,3-4,6-7,9-11H2,1H3,(H,20,23)/t14-,16+/m1/s1
• InChIKey: XRUIXFFIRUMYLZ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(3-chloro-4-methoxyphenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC传统名: N-[(3R,4S)-1-[(3-chloro-4-methoxyphenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]-3-hydroxypropanamide
• 别名: N-[(3R*,4S*)-1-(3-chloro-4-methoxybenzyl)-4-cyclopropyl-3-pyrrolidinyl]-3-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 14.602653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67501676
• LogD (pH = 7.4): 1.0278265
• Log P: 1.4980308
• 摩尔折射率: 93.9943 cm^3
• 极化性: 36.903347 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.63
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7