(1R,7S)-3-(3,4-dimethylphenyl)-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: 468003
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1Cc2c(n[nH]c2)CC1)C=C3)c1cc(c(cc1)C)C
• Canonical SMILES: O=C1N(C[C@]23C1C([C@@H](O3)C=C2)C(=O)N1CCc2c(C1)c[nH]n2)c1ccc(c(c1)C)C
• InChI: InChI=1S/C23H24N4O3/c1-13-3-4-16(9-14(13)2)27-12-23-7-5-18(30-23)19(20(23)22(27)29)21(28)26-8-6-17-15(11-26)10-24-25-17/h3-5,7,9-10,18-20H,6,8,11-12H2,1-2H3,(H,24,25)/t18-,19?,20?,23-/m0/s1
• InChIKey: AKSAOVNAOFSKJN-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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: 12.99697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5790545
• LogD (pH = 7.4): 1.579107
• Log P: 1.5791088
• 摩尔折射率: 112.4589 cm^3
• 极化性: 42.31368 Å^3
• 极化表面积: 78.53 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: 2.43
• LOG S: -2.61
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2