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

• ChemBase编号: 538506
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: C12C(C(=O)N(Cc3nnc(o3)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(Cc1nnc(o1)C)C
• InChI: InChI=1S/C18H24N4O5/c1-4-25-8-7-22-10-18-6-5-12(27-18)14(15(18)17(22)24)16(23)21(3)9-13-20-19-11(2)26-13/h5-6,12,14-15H,4,7-10H2,1-3H3/t12-,14?,15?,18-/m0/s1
• InChIKey: ACTLTAVWIJASMQ-UQPDNBCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-ethoxyethyl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-yl)methyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Log P: -1.992085
• 摩尔折射率: 96.6651 cm^3
• 极化性: 36.353413 Å^3
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.36055
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9920851
• LogD (pH = 7.4): -1.992085

Provided by Chembridge

• Log P: -0.26
• LOG S: -0.9
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0