methyl 1-ethoxy-8-(2-methyl-1-phenyl-1H-1,3-benzodiazole-5-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 737339
• 分子式: C27H30N4O5
• 平均质量: 490.5509
• 单一同位素质量: 490.22162008
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)c1cc3nc(n(c3cc1)c1ccccc1)C)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)c1ccc2c(c1)nc(n2c1ccccc1)C)C(=O)OC
• InChI: InChI=1S/C27H30N4O5/c1-4-36-31-24(32)17-21(26(34)35-3)27(31)12-14-29(15-13-27)25(33)19-10-11-23-22(16-19)28-18(2)30(23)20-8-6-5-7-9-20/h5-11,16,21H,4,12-15,17H2,1-3H3
• InChIKey: XBGOQRYYBHYJAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-8-(2-methyl-1-phenyl-1H-1,3-benzodiazole-5-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-8-(2-methyl-1-phenyl-1,3-benzodiazole-5-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-8-[(2-methyl-1-phenyl-1H-benzimidazol-5-yl)carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.86916
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8825856
• LogD (pH = 7.4): 1.9974253
• Log P: 1.9991248
• 摩尔折射率: 142.7356 cm^3
• 极化性: 52.822567 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -4.7
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 6