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

• ChemBase编号: 380084
• 分子式: C19H24ClFN2O
• 平均质量: 350.8580632
• 单一同位素质量: 350.1561193
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(cc(cc1)Cl)F)CCC2)C1CC1
• Canonical SMILES: Clc1ccc(c(c1)F)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C19H24ClFN2O/c20-15-3-2-14(17(21)10-15)11-22-9-1-7-19(12-22)8-6-18(24)23(13-19)16-4-5-16/h2-3,10,16H,1,4-9,11-13H2
• InChIKey: CNCUUKPNKLBRST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4-chloro-2-fluorobenzyl)-2-cyclopropyl-2,8-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): 1.3388076
• LogD (pH = 7.4): 2.899425
• Log P: 3.1674047
• 摩尔折射率: 93.8412 cm^3
• 极化性: 36.356934 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: 2.65
• LOG S: -4.02
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3