8-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 531360
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NCc1ccc(F)cc1)CCC2)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H28FN3O2/c22-18-6-4-16(5-7-18)12-23-20(27)24-11-1-9-21(14-24)10-8-19(26)25(15-21)13-17-2-3-17/h4-7,17H,1-3,8-15H2,(H,23,27)
• InChIKey: PZWXRNLUOJIBRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: 8-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: 8-(cyclopropylmethyl)-N-(4-fluorobenzyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.580207
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9953967
• LogD (pH = 7.4): 1.9953974
• Log P: 1.9953974
• 摩尔折射率: 101.6118 cm^3
• 极化性: 38.997612 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.08
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4