N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

• ChemBase编号: 832838
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)N1CC2(OCC1)CCCC2)C)CC
• Canonical SMILES: CCn1c(=O)n(c2c1cc(NC(=O)N1CCOC3(C1)CCCC3)c(c2)C)CC
• InChI: InChI=1S/C21H30N4O3/c1-4-24-17-12-15(3)16(13-18(17)25(5-2)20(24)27)22-19(26)23-10-11-28-21(14-23)8-6-7-9-21/h12-13H,4-11,14H2,1-3H3,(H,22,26)
• InChIKey: XREZNFHCTJSFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• IUPAC传统名: N-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• 别名: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.359313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8739326
• LogD (pH = 7.4): 2.8739321
• Log P: 2.8739326
• 摩尔折射率: 109.4754 cm^3
• 极化性: 41.049496 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.56
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 3