4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 429633
• 分子式: C24H42N4O2
• 平均质量: 418.61588
• 单一同位素质量: 418.3307766
• SMILES: N1(C(=O)C2CCN(C(=O)N(C)C)CC2)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC1CCCCC1)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C24H42N4O2/c1-25(2)23(30)27-14-9-21(10-15-27)22(29)28-16-12-24(19-28)11-6-13-26(18-24)17-20-7-4-3-5-8-20/h20-21H,3-19H2,1-2H3
• InChIKey: KOKJLLFBFDTZGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-{[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5611663
• LogD (pH = 7.4): -0.72507966
• Log P: 1.9064561
• 摩尔折射率: 121.2535 cm^3
• 极化性: 47.096653 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.06
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3