2-hydroxy-2-methyl-1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propan-1-one

• ChemBase编号: 660143
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)C(O)(C)C)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)C(O)(C)C
• InChI: InChI=1S/C20H30N2O2/c1-16-6-4-7-17(12-16)13-21-10-5-8-20(14-21)9-11-22(15-20)18(23)19(2,3)24/h4,6-7,12,24H,5,8-11,13-15H2,1-3H3
• InChIKey: ZEGGSFOVJZZNEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2-methyl-1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propan-1-one
• IUPAC传统名: 2-hydroxy-2-methyl-1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propan-1-one
• 别名: 2-methyl-1-[7-(3-methylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-1-oxo-2-propanol

理论计算性质

JChem

• Acid pKa: 13.305274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.83238685
• LogD (pH = 7.4): 0.7430265
• Log P: 2.3870227
• 摩尔折射率: 97.6041 cm^3
• 极化性: 37.929424 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -2.96
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3