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

• ChemBase编号: 539088
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H27N5O2/c1-22-10-11-23(12-18(22)7-6-15(24)19-9-8-18)17(25)16-13-4-2-3-5-14(13)20-21-16/h2-12H2,1H3,(H,19,24)(H,20,21)
• InChIKey: UAPWWZWQXFSLFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.738925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8399382
• LogD (pH = 7.4): -0.14200494
• Log P: 0.3171013
• 摩尔折射率: 96.5231 cm^3
• 极化性: 36.185665 Å^3
• 极化表面积: 81.33 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: 2
• Log P: -0.76
• LOG S: -2.38
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 1