4-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 408144
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(C1)CCCN(C2)CCC1CCCCC1
• InChI: InChI=1S/C23H36N4O/c1-24-21-16-20(8-12-25-21)22(28)27-15-11-23(18-27)10-5-13-26(17-23)14-9-19-6-3-2-4-7-19/h8,12,16,19H,2-7,9-11,13-15,17-18H2,1H3,(H,24,25)
• InChIKey: INTXMWORZMGEFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 4-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-N-methylpyridin-2-amine
• 别名: 4-{[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36456442
• LogD (pH = 7.4): 0.82677364
• Log P: 3.149482
• 摩尔折射率: 116.4848 cm^3
• 极化性: 44.051323 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.41
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4