N-(4-{[1-methyl-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide

• ChemBase编号: 727051
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)C)Cc1cnccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C23H27N5O3/c1-17(29)25-20-7-5-18(6-8-20)15-27-12-9-23(10-13-27)21(30)28(22(31)26(23)2)16-19-4-3-11-24-14-19/h3-8,11,14H,9-10,12-13,15-16H2,1-2H3,(H,25,29)
• InChIKey: SHVPSHPEHZDMJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[1-methyl-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[1-methyl-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[1-methyl-2,4-dioxo-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3109307
• LogD (pH = 7.4): -0.5109883
• Log P: 0.7210691
• 摩尔折射率: 118.2617 cm^3
• 极化性: 44.809677 Å^3
• 极化表面积: 85.85 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: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.76
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 5