8-[4-(dimethylamino)benzoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 560580
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2ccc(cc2)N(C)C)CCC1=O
• InChI: InChI=1S/C20H29N3O3/c1-21(2)17-6-4-16(5-7-17)19(26)23-11-3-9-20(15-23)10-8-18(25)22(14-20)12-13-24/h4-7,24H,3,8-15H2,1-2H3
• InChIKey: DFWKOFCRLPTQJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(dimethylamino)benzoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[4-(dimethylamino)benzoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[4-(dimethylamino)benzoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7256443
• LogD (pH = 7.4): 0.72958046
• Log P: 0.7296309
• 摩尔折射率: 102.6588 cm^3
• 极化性: 38.62164 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: 0.55
• LOG S: -2.29
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4