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

• ChemBase编号: 775358
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C29H30N4O4/c1-37-26(34)24-12-10-23(11-13-24)19-31-17-14-29(15-18-31)27(35)32(21-25-9-5-6-16-30-25)28(36)33(29)20-22-7-3-2-4-8-22/h2-13,16H,14-15,17-21H2,1H3
• InChIKey: RUJLGFZYQWWDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[1-benzyl-2,4-dioxo-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[1-benzyl-2,4-dioxo-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• 别名: methyl 4-{[1-benzyl-2,4-dioxo-3-(2-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): 0.4857851
• LogD (pH = 7.4): 2.26787
• Log P: 3.2927806
• 摩尔折射率: 139.5144 cm^3
• 极化性: 53.932117 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.74
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7