2-methyl-4-[4-({7-methyl-2,7-diazaspiro[4.4]nonan-2-yl}methyl)phenyl]butan-2-ol

• ChemBase编号: 818416
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N1(CC2(CN(CC2)C)CC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CN1CCC2(C1)CCN(C2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H32N2O/c1-19(2,23)9-8-17-4-6-18(7-5-17)14-22-13-11-20(16-22)10-12-21(3)15-20/h4-7,23H,8-16H2,1-3H3
• InChIKey: MDYVZLBMUNHGNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({7-methyl-2,7-diazaspiro[4.4]nonan-2-yl}methyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-({7-methyl-2,7-diazaspiro[4.4]nonan-2-yl}methyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-{4-[(7-methyl-2,7-diazaspiro[4.4]non-2-yl)methyl]phenyl}-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8845885
• LogD (pH = 7.4): -0.28922397
• Log P: 2.680888
• 摩尔折射率: 98.0102 cm^3
• 极化性: 38.278954 Å^3
• 极化表面积: 26.71 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: 2.47
• LOG S: -2.61
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5