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

• ChemBase编号: 841510
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)C)Cc1cnccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C23H26N4O4/c1-25-22(30)27(16-18-4-3-11-24-14-18)21(29)23(25)9-12-26(13-10-23)15-17-5-7-19(8-6-17)20(28)31-2/h3-8,11,14H,9-10,12-13,15-16H2,1-2H3
• InChIKey: NRABENXOWPRTDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3968997
• LogD (pH = 7.4): 0.43613046
• Log P: 1.4868357
• 摩尔折射率: 115.424 cm^3
• 极化性: 44.35758 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -3.07
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 5