2-[(3,4-difluorophenyl)methyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 551180
• 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(c(cc2)F)F)CC1)N1CCCC1
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H25F2N3O2/c21-16-4-3-15(11-17(16)22)13-25-14-20(12-18(25)26)5-9-24(10-6-20)19(27)23-7-1-2-8-23/h3-4,11H,1-2,5-10,12-14H2
• InChIKey: BDTHVVVEINQZTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-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: 36.894466 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: 2.26
• LOG S: -3.88
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2