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

• ChemBase编号: 783634
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)N[C@H](c1ccccc1)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C)N[C@H](c1ccccc1)C
• InChI: InChI=1S/C19H27N3O2/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/h3-7,15H,8-14H2,1-2H3,(H,20,24)/t15-/m0/s1
• InChIKey: ZFYVRQWBHVLXAQ-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.228548
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3327856
• LogD (pH = 7.4): 1.3327858
• Log P: 1.3327858
• 摩尔折射率: 94.0262 cm^3
• 极化性: 36.360737 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: 1.8
• LOG S: -3.14
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2