8-(cyclopropylmethyl)-N-(2,5-difluorophenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 503579
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CC2CC2)CCC1)Nc1cc(ccc1F)F
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)F
• InChI: InChI=1S/C20H25F2N3O2/c21-15-4-5-16(22)17(10-15)23-19(27)24-9-1-7-20(12-24)8-6-18(26)25(13-20)11-14-2-3-14/h4-5,10,14H,1-3,6-9,11-13H2,(H,23,27)
• InChIKey: ASWAXQVXQSSZME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclopropylmethyl)-N-(2,5-difluorophenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: 8-(cyclopropylmethyl)-N-(2,5-difluorophenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: 8-(cyclopropylmethyl)-N-(2,5-difluorophenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.19097
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4311934
• LogD (pH = 7.4): 2.431128
• Log P: 2.4311948
• 摩尔折射率: 98.774 cm^3
• 极化性: 36.888996 Å^3
• 极化表面积: 52.65 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: 2.56
• LOG S: -4.14
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3