9-[(3-chloro-4-fluorophenyl)methyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 416084
• 分子式: C21H31ClFN3O
• 平均质量: 395.9417432
• 单一同位素质量: 395.21396853
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)F)Cl)CC2)CCCN(C)C
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)Cc2ccc(c(c2)Cl)F)CCC1=O)C
• InChI: InChI=1S/C21H31ClFN3O/c1-24(2)10-3-11-26-16-21(7-6-20(26)27)8-12-25(13-9-21)15-17-4-5-19(23)18(22)14-17/h4-5,14H,3,6-13,15-16H2,1-2H3
• InChIKey: ALDICGXETKRUKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-chloro-4-fluorophenyl)methyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-chloro-4-fluorophenyl)methyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-chloro-4-fluorobenzyl)-2-[3-(dimethylamino)propyl]-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): -2.8645399
• LogD (pH = 7.4): 0.26740867
• Log P: 2.6245368
• 摩尔折射率: 109.6685 cm^3
• 极化性: 42.304695 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.72
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6