7-(cyclohexylmethyl)-2-[(4-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 316304
• 分子式: C20H34N4
• 平均质量: 330.51076
• 单一同位素质量: 330.27834711
• SMILES: n1c([nH]cc1C)CN1CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C20H34N4/c1-17-12-21-19(22-17)14-24-11-9-20(16-24)8-5-10-23(15-20)13-18-6-3-2-4-7-18/h12,18H,2-11,13-16H2,1H3,(H,21,22)
• InChIKey: AHVVDVBCPJGARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-[(4-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclohexylmethyl)-2-[(4-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclohexylmethyl)-2-[(4-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 14.010809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7000362
• LogD (pH = 7.4): -0.46290374
• Log P: 2.6627748
• 摩尔折射率: 100.0006 cm^3
• 极化性: 39.254677 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -2.94
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4