(1R,7S)-3-cycloheptyl-N-ethyl-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 842955
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(CCn1nccc1)CC)C=C3)C1CCCCCC1
• Canonical SMILES: CCN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2)CCn1cccn1
• InChI: InChI=1S/C23H32N4O3/c1-2-25(14-15-26-13-7-12-24-26)21(28)19-18-10-11-23(30-18)16-27(22(29)20(19)23)17-8-5-3-4-6-9-17/h7,10-13,17-20H,2-6,8-9,14-16H2,1H3/t18-,19?,20?,23-/m0/s1
• InChIKey: QWDOYZFDCMGUJD-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-cycloheptyl-N-ethyl-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-cycloheptyl-N-ethyl-4-oxo-N-[2-(pyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-cycloheptyl-N-ethyl-1-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.35867
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6260338
• LogD (pH = 7.4): 1.6261649
• Log P: 1.6261666
• 摩尔折射率: 124.9233 cm^3
• 极化性: 43.94098 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 2.91
• LOG S: -3.36
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6