3-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 350747
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c12CN(C(=O)C3N(CC4(C3)CCN(CC4)C)CCC)CCc1[nH]nc2CC
• Canonical SMILES: CCCN1CC2(CC1C(=O)N1CCc3c(C1)c(CC)n[nH]3)CCN(CC2)C
• InChI: InChI=1S/C21H35N5O/c1-4-9-26-15-21(7-11-24(3)12-8-21)13-19(26)20(27)25-10-6-18-16(14-25)17(5-2)22-23-18/h19H,4-15H2,1-3H3,(H,22,23)
• InChIKey: IZJIOMSPNBAISL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane
• 别名: 3-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 14.468942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.148915
• LogD (pH = 7.4): -2.5648127
• Log P: 1.3834751
• 摩尔折射率: 110.4577 cm^3
• 极化性: 42.273556 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.88
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4