9-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 436671
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CC(CN(C)C)(C)C)CC2)C
• Canonical SMILES: CN(CC(CN1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1)(C)C)C
• InChI: InChI=1S/C23H37N3O/c1-22(2,16-24(3)4)17-26-13-11-23(12-14-26)15-20(21(27)25(5)18-23)19-9-7-6-8-10-19/h6-10,20H,11-18H2,1-5H3
• InChIKey: WSFXIJCDTTYWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8088558
• LogD (pH = 7.4): -0.29968184
• Log P: 2.8017824
• 摩尔折射率: 113.4635 cm^3
• 极化性: 44.46685 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 3.21
• LOG S: -4.65
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5