8-[(3-chloro-4-fluorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 641656
• 分子式: C20H29ClFN3O
• 平均质量: 381.9151632
• 单一同位素质量: 381.19831846
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(c(cc1)F)Cl)CCC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)Cc2ccc(c(c2)Cl)F)CCC1=O)C
• InChI: InChI=1S/C20H29ClFN3O/c1-23(2)10-11-25-15-20(8-6-19(25)26)7-3-9-24(14-20)13-16-4-5-18(22)17(21)12-16/h4-5,12H,3,6-11,13-15H2,1-2H3
• InChIKey: GPAYEQZTHOPPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-chloro-4-fluorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(3-chloro-4-fluorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-chloro-4-fluorobenzyl)-2-[2-(dimethylamino)ethyl]-2,8-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): -2.1930952
• LogD (pH = 7.4): 1.2263948
• Log P: 2.7204845
• 摩尔折射率: 104.6491 cm^3
• 极化性: 40.467144 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: 2.99
• LOG S: -4.54
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5