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

• ChemBase编号: 864277
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C12C(C(=O)N(Cc3n[nH]c(c3)C)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]c(c1)C)C
• InChI: InChI=1S/C19H26N4O4/c1-4-26-8-7-23-11-19-6-5-14(27-19)15(16(19)18(23)25)17(24)22(3)10-13-9-12(2)20-21-13/h5-6,9,14-16H,4,7-8,10-11H2,1-3H3,(H,20,21)/t14-,15?,16?,19-/m0/s1
• InChIKey: HTMHFVSFIGPZCJ-QAVIERHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.477238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58470225
• LogD (pH = 7.4): -0.5845408
• Log P: -0.5845387
• 摩尔折射率: 100.2867 cm^3
• 极化性: 37.964687 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: 0.38
• LOG S: -1.84
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7