1,9-dimethyl-4-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 586287
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C20H31N5O2/c1-22-11-10-20(9-8-17(22)26)14-25(13-12-23(20)2)19(27)18-15-6-4-5-7-16(15)24(3)21-18/h4-14H2,1-3H3
• InChIKey: AWNFSXHSFAJXDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3340902
• LogD (pH = 7.4): 0.30623636
• Log P: 0.66445345
• 摩尔折射率: 116.6358 cm^3
• 极化性: 39.77792 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.35
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 1