8-[(3-chloro-4-fluorophenyl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 587713
• 分子式: C21H22ClFN2O
• 平均质量: 372.8635832
• 单一同位素质量: 372.14046923
• SMILES: C1(=O)NC2(CC1c1ccccc1)CCN(Cc1cc(c(cc1)F)Cl)CC2
• Canonical SMILES: O=C1NC2(CC1c1ccccc1)CCN(CC2)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C21H22ClFN2O/c22-18-12-15(6-7-19(18)23)14-25-10-8-21(9-11-25)13-17(20(26)24-21)16-4-2-1-3-5-16/h1-7,12,17H,8-11,13-14H2,(H,24,26)
• InChIKey: ONUNYAYIVTXMDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-chloro-4-fluorophenyl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(3-chloro-4-fluorophenyl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3-chloro-4-fluorobenzyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.206209
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6604999
• LogD (pH = 7.4): 3.2364566
• Log P: 3.5189755
• 摩尔折射率: 101.9019 cm^3
• 极化性: 39.316216 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 3.01
• LOG S: -4.49
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3