2-[(3,5-difluorophenyl)methyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 827153
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: C(=O)(N1CCC2(CN(C(=O)C2)Cc2cc(cc(c2)F)F)CC1)N1CCCC1
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H25F2N3O2/c21-16-9-15(10-17(22)11-16)13-25-14-20(12-18(25)26)3-7-24(8-4-20)19(27)23-5-1-2-6-23/h9-11H,1-8,12-14H2
• InChIKey: NKLCRLLFBKAEMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(1-pyrrolidinylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3865191
• LogD (pH = 7.4): 1.3865196
• Log P: 1.3865196
• 摩尔折射率: 97.8769 cm^3
• 极化性: 36.896526 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.99
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2