9-[(2-chloro-5-fluorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 338850
• 分子式: C21H28ClFN2O
• 平均质量: 378.9112232
• 单一同位素质量: 378.18741943
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(ccc(c1)F)Cl)CC2)C1CCCC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC2(CC1)CCC(=O)N(C2)C1CCCC1)Cl
• InChI: InChI=1S/C21H28ClFN2O/c22-19-6-5-17(23)13-16(19)14-24-11-9-21(10-12-24)8-7-20(26)25(15-21)18-3-1-2-4-18/h5-6,13,18H,1-4,7-12,14-15H2
• InChIKey: RDAHHRDKCDCXCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-chloro-5-fluorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-chloro-5-fluorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-chloro-5-fluorobenzyl)-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7882347
• LogD (pH = 7.4): 3.4715827
• Log P: 3.9006343
• 摩尔折射率: 103.1972 cm^3
• 极化性: 40.026234 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.41
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3