7-methyl-2-[1-(2-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 689066
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: C12(C(=O)N(CCC2)C)CN(C2CCN(c3c(C)cccc3)CC2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H31N3O/c1-17-6-3-4-7-19(17)23-13-8-18(9-14-23)24-15-11-21(16-24)10-5-12-22(2)20(21)25/h3-4,6-7,18H,5,8-16H2,1-2H3
• InChIKey: GDMJZQJQQFEMJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[1-(2-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[1-(2-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[1-(2-methylphenyl)-4-piperidinyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.92558026
• LogD (pH = 7.4): -0.35470113
• Log P: 2.5734262
• 摩尔折射率: 103.5918 cm^3
• 极化性: 39.5712 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.15
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2