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

• ChemBase编号: 555737
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C(=O)OC)C(C)C
• InChI: InChI=1S/C28H35N3O5/c1-20(2)31-26(33)28(30(27(31)34)16-13-21-7-11-24(35-3)12-8-21)14-17-29(18-15-28)19-22-5-9-23(10-6-22)25(32)36-4/h5-12,20H,13-19H2,1-4H3
• InChIKey: NVHGQLROLNLBFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({1-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)benzoate
• 别名: methyl 4-({3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-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): 0.8313192
• LogD (pH = 7.4): 2.5979772
• Log P: 3.608881
• 摩尔折射率: 137.9665 cm^3
• 极化性: 53.28813 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.84
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6