2-methyl-N-[(4-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)methyl]propanamide

• ChemBase编号: 601230
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(N1CCC2(CC1)CCOCC2)c1ccc(CNC(=O)C(C)C)cc1
• Canonical SMILES: CC(C(=O)NCc1ccc(cc1)C(=O)N1CCC2(CC1)CCOCC2)C
• InChI: InChI=1S/C21H30N2O3/c1-16(2)19(24)22-15-17-3-5-18(6-4-17)20(25)23-11-7-21(8-12-23)9-13-26-14-10-21/h3-6,16H,7-15H2,1-2H3,(H,22,24)
• InChIKey: BBBZBYIBDHCWAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(4-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)methyl]propanamide
• IUPAC传统名: 2-methyl-N-[(4-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)methyl]propanamide
• 别名: 2-methyl-N-[4-(3-oxa-9-azaspiro[5.5]undec-9-ylcarbonyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.450864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0742912
• LogD (pH = 7.4): 2.0742915
• Log P: 2.0742915
• 摩尔折射率: 102.7634 cm^3
• 极化性: 39.382 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.17
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4