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

• ChemBase编号: 542771
• 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)CCN(C(=O)NCc1cc(F)ccc1)CC2)CC1CC1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H28FN3O2/c22-18-3-1-2-17(12-18)13-23-20(27)24-10-8-21(9-11-24)7-6-19(26)25(15-21)14-16-4-5-16/h1-3,12,16H,4-11,13-15H2,(H,23,27)
• InChIKey: XICFCEXNPRXTDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.413709
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8394895
• LogD (pH = 7.4): 1.8394899
• Log P: 1.83949
• 摩尔折射率: 101.7658 cm^3
• 极化性: 38.997597 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: 2.4
• LOG S: -3.97
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4