3-{5-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 667025
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c2c(n[nH]1)CCN(C2)C)C(=O)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)c1[nH]nc2c1CN(C)CC2
• InChI: InChI=1S/C18H27N5O2/c1-22-9-3-14-13(12-22)16(21-20-14)17(25)23-10-6-18(7-11-23)4-2-15(24)19-8-5-18/h2-12H2,1H3,(H,19,24)(H,20,21)
• InChIKey: MOXHFMTWXVYNJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-{5-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(5-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 9.364606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.039294
• LogD (pH = 7.4): -0.6899203
• Log P: -0.5439395
• 摩尔折射率: 96.7896 cm^3
• 极化性: 36.253853 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: -2.44
• LOG S: -0.94
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 1