2-[2-(dimethylamino)ethyl]-9-[2-hydroxy-2-(4-methoxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 400081
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1)C(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCN(C)C)O
• InChI: InChI=1S/C22H33N3O4/c1-23(2)14-15-25-16-22(9-8-19(25)26)10-12-24(13-11-22)21(28)20(27)17-4-6-18(29-3)7-5-17/h4-7,20,27H,8-16H2,1-3H3
• InChIKey: KSEXNQRFRMXZEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[2-hydroxy-2-(4-methoxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[2-hydroxy-2-(4-methoxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[hydroxy(4-methoxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.45833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.572915
• LogD (pH = 7.4): -0.81760496
• Log P: 0.28176177
• 摩尔折射率: 111.9638 cm^3
• 极化性: 43.57982 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -3.07
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6