N-[(3S,4R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 561013
• 分子式: C20H27ClN2O2
• 平均质量: 362.89358
• 单一同位素质量: 362.17610579
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H27ClN2O2/c1-3-5-15-12-23(13-18(15)22-14(2)24)19(25)20(10-4-11-20)16-6-8-17(21)9-7-16/h6-9,15,18H,3-5,10-13H2,1-2H3,(H,22,24)/t15-,18-/m1/s1
• InChIKey: AMCYFGBSUFCBPN-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-4-propyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.349159
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.273817
• LogD (pH = 7.4): 3.2738173
• Log P: 3.2738173
• 摩尔折射率: 99.2389 cm^3
• 极化性: 38.93443 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.63
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5