8-(1,5-dimethyl-1H-indazole-3-carbonyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 363150
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)N1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C19H24N4O3/c1-4-22-12-19(26-18(22)25)7-9-23(10-8-19)17(24)16-14-11-13(2)5-6-15(14)21(3)20-16/h5-6,11H,4,7-10,12H2,1-3H3
• InChIKey: DRKIZJMYYLXSDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,5-dimethyl-1H-indazole-3-carbonyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1,5-dimethylindazole-3-carbonyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1,5-dimethyl-1H-indazol-3-yl)carbonyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.599291
• LogD (pH = 7.4): 1.5992912
• Log P: 1.5992912
• 摩尔折射率: 108.8452 cm^3
• 极化性: 38.034397 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.81
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2