N-cyclopentyl-N'-[(1R)-1-(3-methoxyphenyl)ethyl]butanediamide

• ChemBase编号: 740763
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N(C(=O)CCC(=O)NC1CCCC1)[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)CCC(=O)NC1CCCC1)C
• InChI: InChI=1S/C18H26N2O3/c1-13(14-6-5-9-16(12-14)23-2)19-17(21)10-11-18(22)20-15-7-3-4-8-15/h5-6,9,12-13,15H,3-4,7-8,10-11H2,1-2H3,(H,19,21)(H,20,22)/t13-/m1/s1
• InChIKey: ZZAJTSYFBXWXRM-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[(1R)-1-(3-methoxyphenyl)ethyl]butanediamide
• IUPAC传统名: N-cyclopentyl-N'-[(1R)-1-(3-methoxyphenyl)ethyl]succinamide
• 别名: N-cyclopentyl-N'-[(1R)-1-(3-methoxyphenyl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.190063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7730626
• LogD (pH = 7.4): 1.7730627
• Log P: 1.7730627
• 摩尔折射率: 88.8826 cm^3
• 极化性: 34.789833 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.37
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7