N-cyclopentyl-N'-methyl-N'-[(1R)-1-(naphthalen-1-yl)ethyl]butanediamide

• ChemBase编号: 728927
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1([C@H](N(C(=O)CCC(=O)NC2CCCC2)C)C)c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N([C@@H](c1cccc2c1cccc2)C)C
• InChI: InChI=1S/C22H28N2O2/c1-16(19-13-7-9-17-8-3-6-12-20(17)19)24(2)22(26)15-14-21(25)23-18-10-4-5-11-18/h3,6-9,12-13,16,18H,4-5,10-11,14-15H2,1-2H3,(H,23,25)/t16-/m1/s1
• InChIKey: IWEKSKLYFBKDPJ-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-methyl-N'-[(1R)-1-(naphthalen-1-yl)ethyl]butanediamide
• IUPAC传统名: N-cyclopentyl-N'-methyl-N'-[(1R)-1-(naphthalen-1-yl)ethyl]succinamide
• 别名: N'-cyclopentyl-N-methyl-N-[(1R)-1-(1-naphthyl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.838688
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1438866
• LogD (pH = 7.4): 3.1438868
• Log P: 3.1438868
• 摩尔折射率: 103.7663 cm^3
• 极化性: 41.644638 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.87
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6