(1R,7S)-3-[2-(4-methylphenyl)ethyl]-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: 553295
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: C12C(C(=O)N3Cc4c(n[nH]c4)CC3)[C@H]3O[C@]1(CN(C2=O)CCc1ccc(cc1)C)C=C3
• Canonical SMILES: Cc1ccc(cc1)CCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C24H26N4O3/c1-15-2-4-16(5-3-15)7-10-28-14-24-9-6-19(31-24)20(21(24)23(28)30)22(29)27-11-8-18-17(13-27)12-25-26-18/h2-6,9,12,19-21H,7-8,10-11,13-14H2,1H3,(H,25,26)/t19-,20?,21?,24-/m0/s1
• InChIKey: AGKFGJLCQVLCQC-YOTFRABOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[2-(4-methylphenyl)ethyl]-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-[2-(4-methylphenyl)ethyl]-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-[2-(4-methylphenyl)ethyl]-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: 13.642949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4208089
• LogD (pH = 7.4): 1.4208623
• Log P: 1.4208633
• 摩尔折射率: 117.0077 cm^3
• 极化性: 44.23871 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: 2.61
• LOG S: -2.92
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4