N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase编号: 358522
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)N(C)C)NC(=O)N1CCC2(OCC2)CC1)C
• Canonical SMILES: CN(c1cc2n(C)c(=O)n(c2cc1NC(=O)N1CCC2(CC1)CCO2)C)C
• InChI: InChI=1S/C19H27N5O3/c1-21(2)14-12-16-15(22(3)18(26)23(16)4)11-13(14)20-17(25)24-8-5-19(6-9-24)7-10-27-19/h11-12H,5-10H2,1-4H3,(H,20,25)
• InChIKey: BKLZMWRATBFHCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC传统名: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide
• 别名: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.991033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46801215
• LogD (pH = 7.4): 0.46835315
• Log P: 0.46835858
• 摩尔折射率: 105.2498 cm^3
• 极化性: 38.60681 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.55
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 2