9-[4-(dimethylamino)benzoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 823989
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(N(C)C)cc1)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2ccc(cc2)N(C)C)CCC1=O
• InChI: InChI=1S/C20H29N3O3/c1-21(2)17-5-3-16(4-6-17)19(26)22-11-9-20(10-12-22)8-7-18(25)23(15-20)13-14-24/h3-6,24H,7-15H2,1-2H3
• InChIKey: VMWQJQZOXCJUBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56973195
• LogD (pH = 7.4): 0.57367295
• Log P: 0.57372344
• 摩尔折射率: 102.8128 cm^3
• 极化性: 38.621643 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.18
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4