4-[(4-chloro-3-fluorophenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 394350
• 分子式: C18H25ClFN3O
• 平均质量: 353.8620032
• 单一同位素质量: 353.16701834
• SMILES: C12(N(CCN(C1)Cc1cc(c(cc1)Cl)F)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C18H25ClFN3O/c1-21-8-7-18(6-5-17(21)24)13-23(10-9-22(18)2)12-14-3-4-15(19)16(20)11-14/h3-4,11H,5-10,12-13H2,1-2H3
• InChIKey: VWRAGNHKPJUGLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chloro-3-fluorophenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(4-chloro-3-fluorophenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(4-chloro-3-fluorobenzyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

Provided by Chembridge

• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.52

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0649443
• LogD (pH = 7.4): 0.60953164
• Log P: 2.0245461
• 摩尔折射率: 95.2828 cm^3
• 极化性: 36.7939 Å^3
• 极化表面积: 26.79 Å^2