N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N'-cyclopentylbutanediamide

• ChemBase编号: 780436
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N(C(=O)CCC(=O)NC1CCCC1)[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C21H30N2O3/c24-20(22-17-9-4-5-10-17)13-14-21(25)23-18-11-6-12-19(18)26-15-16-7-2-1-3-8-16/h1-3,7-8,17-19H,4-6,9-15H2,(H,22,24)(H,23,25)/t18-,19-/m1/s1
• InChIKey: RYIZSKBFWCIUQT-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N'-cyclopentylbutanediamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N'-cyclopentylsuccinamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N'-cyclopentylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.3976965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4370835
• LogD (pH = 7.4): 2.4370837
• Log P: 2.4370837
• 摩尔折射率: 100.5265 cm^3
• 极化性: 39.599392 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.49
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8