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

• ChemBase编号: 842323
• 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(c3ccc(cc3)C)CC2)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCC(CC1)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C21H31N3O/c1-17-4-6-18(7-5-17)23-13-8-19(9-14-23)24-15-11-21(16-24)10-3-12-22(2)20(21)25/h4-7,19H,3,8-16H2,1-2H3
• InChIKey: YJRQCZBZTFWHIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[1-(4-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[1-(4-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[1-(4-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): -0.9338145
• LogD (pH = 7.4): -0.35826665
• Log P: 2.5734262
• 摩尔折射率: 103.5918 cm^3
• 极化性: 39.57027 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