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

• ChemBase编号: 717506
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: C12C(C(=O)N(Cc3oncc3)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(Cc1ccno1)C
• InChI: InChI=1S/C17H21N3O5/c1-19(9-11-4-6-18-25-11)15(21)13-12-3-5-17(24-12)10-20(7-8-23-2)16(22)14(13)17/h3-6,12-14H,7-10H2,1-2H3/t12-,13?,14?,17-/m0/s1
• InChIKey: NZICSNYPFHWQHQ-VWLISTAJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-methoxyethyl)-N-methyl-N-(1,2-oxazol-5-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-methoxyethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N-(isoxazol-5-ylmethyl)-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: 16.362822
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2420177
• LogD (pH = 7.4): -1.2420174
• Log P: -1.2420174
• 摩尔折射率: 88.5427 cm^3
• 极化性: 33.599125 Å^3
• 极化表面积: 85.11 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: 6
• 质子供体: 0
• Log P: -0.85
• LOG S: -0.89
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 6