{9-cyclopropanecarbonyl-3-[(2-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 574692
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1c(c[nH]c1C)CN1CC(C2(CCN(C(=O)C3CC3)CC2)CC1)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C(=O)C1CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C19H30N4O2/c1-14-20-10-17(21-14)12-22-7-4-19(16(11-22)13-24)5-8-23(9-6-19)18(25)15-2-3-15/h10,15-16,24H,2-9,11-13H2,1H3,(H,20,21)
• InChIKey: HVMIXFVNJYMDFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-cyclopropanecarbonyl-3-[(2-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-cyclopropanecarbonyl-3-[(2-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: {9-(cyclopropylcarbonyl)-3-[(2-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.437996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7579713
• LogD (pH = 7.4): -1.1124035
• Log P: -0.34221327
• 摩尔折射率: 97.1365 cm^3
• 极化性: 37.70355 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: -1.26
• LOG S: -1.96
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4