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

• ChemBase编号: 431299
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)CC(C)C)CCCc1cnccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)CCCc1cccnc1
• InChI: InChI=1S/C28H36N4O4/c1-21(2)19-32-27(35)31(15-5-7-22-6-4-14-29-18-22)26(34)28(32)12-16-30(17-13-28)20-23-8-10-24(11-9-23)25(33)36-3/h4,6,8-11,14,18,21H,5,7,12-13,15-17,19-20H2,1-3H3
• InChIKey: IVVCQADSFDDHAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[1-(2-methylpropyl)-2,4-dioxo-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[1-(2-methylpropyl)-2,4-dioxo-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• 别名: methyl 4-({1-isobutyl-2,4-dioxo-3-[3-(3-pyridinyl)propyl]-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): 0.5943516
• LogD (pH = 7.4): 2.4521337
• Log P: 3.4643688
• 摩尔折射率: 138.5242 cm^3
• 极化性: 53.552162 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.81
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 8