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

• ChemBase编号: 664859
• 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(ccc(c1)Cl)F)CC2)C1CC1
• Canonical SMILES: Clc1ccc(c(c1)CN1CCC2(CC1)CCC(=O)N(C2)C1CC1)F
• InChI: InChI=1S/C19H24ClFN2O/c20-15-1-4-17(21)14(11-15)12-22-9-7-19(8-10-22)6-5-18(24)23(13-19)16-2-3-16/h1,4,11,16H,2-3,5-10,12-13H2
• InChIKey: FPOWPISEALYCKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-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): 1.0236143
• LogD (pH = 7.4): 2.659483
• Log P: 3.011497
• 摩尔折射率: 93.9952 cm^3
• 极化性: 36.34983 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: 2.91
• LOG S: -4.24
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3