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

• ChemBase编号: 547625
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C(=O)OC)CCN(C)C
• InChI: InChI=1S/C22H32N4O4/c1-5-26-21(29)25(15-14-23(2)3)20(28)22(26)10-12-24(13-11-22)16-17-6-8-18(9-7-17)19(27)30-4/h6-9H,5,10-16H2,1-4H3
• InChIKey: QJVMHWFCUUBOSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)benzoate
• 别名: methyl 4-({3-[2-(dimethylamino)ethyl]-1-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): -4.315879
• LogD (pH = 7.4): -0.802004
• Log P: 1.3554875
• 摩尔折射率: 115.736 cm^3
• 极化性: 44.55437 Å^3
• 极化表面积: 73.4 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: 1.93
• LOG S: -1.68
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5