2-[2-(dimethylamino)ethyl]-9-(2-phenylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 402057
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1)C(c1ccccc1)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)C(c2ccccc2)C)CCC1=O)C
• InChI: InChI=1S/C22H33N3O2/c1-18(19-7-5-4-6-8-19)21(27)24-13-11-22(12-14-24)10-9-20(26)25(17-22)16-15-23(2)3/h4-8,18H,9-17H2,1-3H3
• InChIKey: ANGYOVFGLDSGBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(2-phenylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(2-phenylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(2-phenylpropanoyl)-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): -1.1570992
• LogD (pH = 7.4): 0.59821457
• Log P: 1.6975777
• 摩尔折射率: 108.7369 cm^3
• 极化性: 42.278114 Å^3
• 极化表面积: 43.86 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: 2.14
• LOG S: -3.74
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5