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

• ChemBase编号: 762052
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C(=O)OC)CCCc1cccnc1
• InChI: InChI=1S/C26H32N4O4/c1-3-30-25(33)29(15-5-7-20-6-4-14-27-18-20)24(32)26(30)12-16-28(17-13-26)19-21-8-10-22(11-9-21)23(31)34-2/h4,6,8-11,14,18H,3,5,7,12-13,15-17,19H2,1-2H3
• InChIKey: CMZZNRCXIKMSAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({1-ethyl-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-ethyl-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-ethyl-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): -0.29314387
• LogD (pH = 7.4): 1.5646381
• Log P: 2.5768735
• 摩尔折射率: 129.5286 cm^3
• 极化性: 49.873524 Å^3
• 极化表面积: 83.05 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: 2.3
• LOG S: -4.44
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7