N-[(3S,4R)-1-(5-chloropyridin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 435835
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)c1ncc(cc1)Cl
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1ccc(cn1)Cl
• InChI: InChI=1S/C18H20ClN3O2/c1-12(23)21-17-11-22(18-8-5-14(19)9-20-18)10-16(17)13-3-6-15(24-2)7-4-13/h3-9,16-17H,10-11H2,1-2H3,(H,21,23)/t16-,17+/m0/s1
• InChIKey: YBHKDPWIQYZYRQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-chloropyridin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-chloropyridin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(5-chloro-2-pyridinyl)-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.624023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4551935
• LogD (pH = 7.4): 2.4872153
• Log P: 2.4876404
• 摩尔折射率: 94.3828 cm^3
• 极化性: 36.08993 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.56
• LOG S: -4.76
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4