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

• ChemBase编号: 622566
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C19H29N5O2/c1-22-11-12-24(13-19(22)8-7-16(25)20-10-9-19)18(26)17-14-5-3-4-6-15(14)23(2)21-17/h3-13H2,1-2H3,(H,20,25)
• InChIKey: ABNQOVSPNWZVMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-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-methyl-4-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-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

• Acid pKa: 14.072525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7135412
• LogD (pH = 7.4): -0.016460469
• Log P: 0.44077736
• 摩尔折射率: 111.7391 cm^3
• 极化性: 37.942123 Å^3
• 极化表面积: 70.47 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: 1
• Log P: -0.91
• LOG S: -2.35
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 1