2-methyl-9-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 490348
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C(=O)(N1CCC2(CC(CN(C2)C)c2ccccc2)CC1)N1CCN(CC1)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)N1CCN(CC1)C)c1ccccc1
• InChI: InChI=1S/C22H34N4O/c1-23-12-14-26(15-13-23)21(27)25-10-8-22(9-11-25)16-20(17-24(2)18-22)19-6-4-3-5-7-19/h3-7,20H,8-18H2,1-2H3
• InChIKey: ORPUPSQQQYEBGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-methyl-9-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-methyl-9-[(4-methyl-1-piperazinyl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.046505
• LogD (pH = 7.4): -0.3723392
• Log P: 1.7132103
• 摩尔折射率: 110.8827 cm^3
• 极化性: 42.934437 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.39
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 1