3-methyl-2-oxo-N-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase编号: 706267
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c([nH]c2c1cc(NC(=O)N1CCC3(OC(=O)N(C3)C)CCC1)cc2)C(C)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)Nc1ccc2c(c1)nc([nH]2)C(C)C
• InChI: InChI=1S/C20H27N5O3/c1-13(2)17-22-15-6-5-14(11-16(15)23-17)21-18(26)25-9-4-7-20(8-10-25)12-24(3)19(27)28-20/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: CUIOHNMNGBOAEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-oxo-N-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC传统名: N-(2-isopropyl-1H-1,3-benzodiazol-5-yl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• 别名: N-(2-isopropyl-1H-benzimidazol-5-yl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.314102
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.535526
• LogD (pH = 7.4): 2.103112
• Log P: 2.1202059
• 摩尔折射率: 105.8548 cm^3
• 极化性: 41.28659 Å^3
• 极化表面积: 90.56 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.27
• 极化表面积: 90.56 Å^2