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

• ChemBase编号: 512171
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C12C(C(=O)N(Cc3n[nH]cc3)C)[C@H]3O[C@]1(CN(C2=O)CCOCC)C=C3
• Canonical SMILES: CCOCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C18H24N4O4/c1-3-25-9-8-22-11-18-6-4-13(26-18)14(15(18)17(22)24)16(23)21(2)10-12-5-7-19-20-12/h4-7,13-15H,3,8-11H2,1-2H3,(H,19,20)/t13-,14?,15?,18-/m0/s1
• InChIKey: OCPHTIIUPXKXAA-HKLFFYFNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.182657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7841584
• LogD (pH = 7.4): -0.78410083
• Log P: -0.78410006
• 摩尔折射率: 95.137 cm^3
• 极化性: 36.20986 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -1.27
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7