(1R,7S)-3-(2-methoxyethyl)-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: 631470
• 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]c(c3)C)C)[C@H]3O[C@]1(CN(C2=O)CCOC)C=C3
• Canonical SMILES: COCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C18H24N4O4/c1-11-8-12(20-19-11)9-21(2)16(23)14-13-4-5-18(26-13)10-22(6-7-25-3)17(24)15(14)18/h4-5,8,13-15H,6-7,9-10H2,1-3H3,(H,19,20)/t13-,14?,15?,18-/m0/s1
• InChIKey: WTFHGXQMZJNOKS-HKLFFYFNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-methoxyethyl)-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-methoxyethyl)-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-methoxyethyl)-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): -0.9415102
• LogD (pH = 7.4): -0.94134873
• Log P: -0.94134665
• 摩尔折射率: 95.5381 cm^3
• 极化性: 36.13438 Å^3
• 极化表面积: 87.76 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: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -1.32
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6