N-[(3S,4R)-1-(5-chloropyridine-3-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 788644
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: N1(C(=O)c2cc(Cl)cnc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cncc(c1)Cl
• InChI: InChI=1S/C19H20ClN3O3/c1-12(24)22-18-11-23(19(25)14-7-15(20)9-21-8-14)10-17(18)13-3-5-16(26-2)6-4-13/h3-9,17-18H,10-11H2,1-2H3,(H,22,24)/t17-,18+/m0/s1
• InChIKey: XHLGXBSNTZOIOM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-chloropyridine-3-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-chloropyridine-3-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(5-chloropyridin-3-yl)carbonyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.403513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.083054
• LogD (pH = 7.4): 1.0831304
• Log P: 1.0831314
• 摩尔折射率: 98.5125 cm^3
• 极化性: 37.829098 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.04
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4