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

• ChemBase编号: 338045
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: C12C(C(=O)N3Cc4c([nH]nc4CC)CC3)[C@H]3O[C@]1(CN(C2=O)CC(CC)CC)C=C3
• Canonical SMILES: CCC(CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCc2c(C1)c(CC)n[nH]2)CC
• InChI: InChI=1S/C23H32N4O3/c1-4-14(5-2)11-27-13-23-9-7-18(30-23)19(20(23)22(27)29)21(28)26-10-8-17-15(12-26)16(6-3)24-25-17/h7,9,14,18-20H,4-6,8,10-13H2,1-3H3,(H,24,25)/t18-,19?,20?,23-/m0/s1
• InChIKey: NLBCMDLQHOILEY-VKDVSPNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5205073
• LogD (pH = 7.4): 1.5211225
• Log P: 1.5211303
• 摩尔折射率: 115.3292 cm^3
• 极化性: 43.856987 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -3.45
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6