(1R,7S)-3-(3-methylbutyl)-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 419172
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C12C(C(=O)N3Cc4c(n[nH]c4)CC3)[C@H]3O[C@]1(CN(C2=O)CCC(C)C)C=C3
• Canonical SMILES: CC(CCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCc2c(C1)c[nH]n2)C
• InChI: InChI=1S/C20H26N4O3/c1-12(2)4-7-24-11-20-6-3-15(27-20)16(17(20)19(24)26)18(25)23-8-5-14-13(10-23)9-21-22-14/h3,6,9,12,15-17H,4-5,7-8,10-11H2,1-2H3,(H,21,22)/t15-,16?,17?,20-/m0/s1
• InChIKey: JJIDONZCGCRTBV-QVUWHDNHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(3-methylbutyl)-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-(3-methylbutyl)-6-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(3-methylbutyl)-7-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.642953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5051713
• LogD (pH = 7.4): 0.50522476
• Log P: 0.50522566
• 摩尔折射率: 101.0211 cm^3
• 极化性: 38.429054 Å^3
• 极化表面积: 78.53 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: 1.9
• LOG S: -3.15
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4