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

• ChemBase编号: 628774
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC2(C(=O)N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C18H27N5O2/c1-3-22-8-4-6-18(17(22)25)7-10-23(12-18)16(24)15-13-11-21(2)9-5-14(13)19-20-15/h3-12H2,1-2H3,(H,19,20)
• InChIKey: PGZRBWVNBUAGLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-2-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-ethyl-2-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-ethyl-2-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-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): -1.6326785
• LogD (pH = 7.4): -0.22492637
• Log P: -0.057425514
• 摩尔折射率: 97.4469 cm^3
• 极化性: 36.257145 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.21
• LOG S: -2.0
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2