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

• ChemBase编号: 578531
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: C12C(C(=O)N(Cc3nocc3)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(Cc1nocc1)C
• InChI: InChI=1S/C18H23N3O5/c1-3-24-9-7-21-11-18-6-4-13(26-18)14(15(18)17(21)23)16(22)20(2)10-12-5-8-25-19-12/h4-6,8,13-15H,3,7,9-11H2,1-2H3/t13-,14?,15?,18-/m0/s1
• InChIKey: KEWBYWCNPSTHAD-HKLFFYFNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-ethoxyethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-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-(1,2-oxazol-3-ylmethyl)-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-(isoxazol-3-ylmethyl)-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: 16.363476
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7237388
• LogD (pH = 7.4): -0.7237386
• Log P: -0.7237386
• 摩尔折射率: 92.8916 cm^3
• 极化性: 35.4245 Å^3
• 极化表面积: 85.11 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: -0.32
• LOG S: -1.42
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 7