N-[(1S)-1-cyclohexylethyl]-2-methyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 713726
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)N[C@H](C1CCCCC1)C
• Canonical SMILES: C[C@@H](C1CCCCC1)NC(=O)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C19H33N3O2/c1-15(16-6-4-3-5-7-16)20-18(24)22-12-10-19(11-13-22)9-8-17(23)21(2)14-19/h15-16H,3-14H2,1-2H3,(H,20,24)/t15-/m0/s1
• InChIKey: XBPNRJGRGOOYIT-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.516156
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7225951
• LogD (pH = 7.4): 1.7225959
• Log P: 1.7225959
• 摩尔折射率: 95.1586 cm^3
• 极化性: 37.094585 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.16
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2