2-cyclopropyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 367659
• 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)N[C@H](c1ccc(cc1)F)C)CC2)C1CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H](NC(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1)C
• InChI: InChI=1S/C21H28FN3O2/c1-15(16-2-4-17(22)5-3-16)23-20(27)24-12-10-21(11-13-24)9-8-19(26)25(14-21)18-6-7-18/h2-5,15,18H,6-14H2,1H3,(H,23,27)/t15-/m0/s1
• InChIKey: JPELBAKBWGDHKM-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 2-cyclopropyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.480444
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.941052
• LogD (pH = 7.4): 1.9410522
• Log P: 1.9410523
• 摩尔折射率: 101.4538 cm^3
• 极化性: 38.997185 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: 2.22
• LOG S: -3.82
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3