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

• ChemBase编号: 476437
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: C12C(C(=O)N(Cc3n(cnn3)CC)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(Cc1nncn1CC)C
• InChI: InChI=1S/C18H25N5O4/c1-4-22-11-19-20-13(22)9-21(2)16(24)14-12-5-6-18(27-12)10-23(7-8-26-3)17(25)15(14)18/h5-6,11-12,14-15H,4,7-10H2,1-3H3/t12-,14?,15?,18-/m0/s1
• InChIKey: UCBUAWNKPLNWQO-UQPDNBCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.36164
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9519536
• LogD (pH = 7.4): -1.9518366
• Log P: -1.951835
• 摩尔折射率: 99.3665 cm^3
• 极化性: 37.13145 Å^3
• 极化表面积: 89.79 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: 6
• 质子供体: 0
• Log P: -0.65
• LOG S: -1.15
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7