2-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 332068
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC2(C(=O)N(CCC2)CCC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C19H29N5O2/c1-3-8-23-9-4-6-19(18(23)26)7-11-24(13-19)17(25)16-14-12-22(2)10-5-15(14)20-21-16/h3-13H2,1-2H3,(H,20,21)
• InChIKey: GYOOGLQXWFEVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.902372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1101564
• LogD (pH = 7.4): 0.29759604
• Log P: 0.4650969
• 摩尔折射率: 101.9709 cm^3
• 极化性: 38.09253 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.55
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3