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

• ChemBase编号: 364966
• 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)CCN(Cc1c(c(Cl)ccc1)F)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)Cc1cccc(c1F)Cl
• InChI: InChI=1S/C19H24ClFN2O/c20-16-3-1-2-14(18(16)21)12-22-10-8-19(9-11-22)7-6-17(24)23(13-19)15-4-5-15/h1-3,15H,4-13H2
• InChIKey: IKEZCTBBVBLOEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-chloro-2-fluorobenzyl)-2-cyclopropyl-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): 1.01367
• LogD (pH = 7.4): 2.6536984
• Log P: 3.011497
• 摩尔折射率: 93.9952 cm^3
• 极化性: 36.380543 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: 3.07
• LOG S: -4.38
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3