methyl 2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-1-methyl-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 819663
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nc2c(n1C)ccc(C(=O)OC)c2)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)c1nc2c(n1C)ccc(c2)C(=O)OC
• InChI: InChI=1S/C20H26N4O3/c1-4-23-13-20(12-17(23)25)7-9-24(10-8-20)19-21-15-11-14(18(26)27-3)5-6-16(15)22(19)2/h5-6,11H,4,7-10,12-13H2,1-3H3
• InChIKey: SCVLVRLBGZGIBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-1-methyl-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-1-methyl-1,3-benzodiazole-5-carboxylate
• 别名: methyl 2-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)-1-methyl-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9982833
• LogD (pH = 7.4): 2.0746596
• Log P: 2.0757334
• 摩尔折射率: 103.1021 cm^3
• 极化性: 40.131107 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.19
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4