2-(cyclopropylmethyl)-N-(4-fluorophenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 615587
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Nc1ccc(F)cc1)CC2)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H26FN3O2/c21-16-3-5-17(6-4-16)22-19(26)23-11-9-20(10-12-23)8-7-18(25)24(14-20)13-15-1-2-15/h3-6,15H,1-2,7-14H2,(H,22,26)
• InChIKey: SQHDEOLTZXKTPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-N-(4-fluorophenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 2-(cyclopropylmethyl)-N-(4-fluorophenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 2-(cyclopropylmethyl)-N-(4-fluorophenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.717396
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1325848
• LogD (pH = 7.4): 2.132585
• Log P: 2.1325853
• 摩尔折射率: 98.7116 cm^3
• 极化性: 37.153683 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: 2.16
• LOG S: -3.67
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3