2-methyl-4-(3-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 818111
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC2(CN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-20(2,25)10-8-17-6-4-7-18(14-17)19(24)23-12-5-9-21(16-23)11-13-22(3)15-21/h4,6-7,14,25H,5,8-13,15-16H2,1-3H3
• InChIKey: WNMKOFNVQAVGGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(3-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-{3-[(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)carbonyl]phenyl}-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7177004
• LogD (pH = 7.4): 0.8767922
• Log P: 2.4820523
• 摩尔折射率: 102.9403 cm^3
• 极化性: 39.5538 Å^3
• 极化表面积: 43.78 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: 1.72
• LOG S: -3.18
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4