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

• ChemBase编号: 763599
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCOC)CC1)N[C@@H](c1ccccc1)C
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)N[C@@H](c2ccccc2)C)CCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-17(18-6-4-3-5-7-18)22-20(26)23-12-10-21(11-13-23)9-8-19(25)24(16-21)14-15-27-2/h3-7,17H,8-16H2,1-2H3,(H,22,26)/t17-/m1/s1
• InChIKey: FKCBPDVODKDCFH-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.109991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.28581
• LogD (pH = 7.4): 1.2858104
• Log P: 1.2858104
• 摩尔折射率: 105.0697 cm^3
• 极化性: 40.741413 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.47
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5