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

• ChemBase编号: 432250
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)C)CCCc1ccncc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)CCCc1ccncc1
• InChI: InChI=1S/C25H30N4O4/c1-27-24(32)29(15-3-4-19-9-13-26-14-10-19)23(31)25(27)11-16-28(17-12-25)18-20-5-7-21(8-6-20)22(30)33-2/h5-10,13-14H,3-4,11-12,15-18H2,1-2H3
• InChIKey: DGHSVAFCBAFDHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({1-methyl-2,4-dioxo-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({1-methyl-2,4-dioxo-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)benzoate
• 别名: methyl 4-({1-methyl-2,4-dioxo-3-[3-(4-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): -0.7086378
• LogD (pH = 7.4): 1.1686181
• Log P: 2.2200656
• 摩尔折射率: 124.78 cm^3
• 极化性: 48.03483 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: 1.77
• LOG S: -4.17
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7