(1R,7S)-3-(2,2-dimethylpropyl)-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: 430629
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C12C(C(=O)N(Cc3oncc3)C)[C@H]3O[C@]1(CN(C2=O)CC(C)(C)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CC(C)(C)C)O2)N(Cc1ccno1)C
• InChI: InChI=1S/C19H25N3O4/c1-18(2,3)10-22-11-19-7-5-13(25-19)14(15(19)17(22)24)16(23)21(4)9-12-6-8-20-26-12/h5-8,13-15H,9-11H2,1-4H3/t13-,14?,15?,19-/m0/s1
• InChIKey: JWWGLYUXZNIPBX-URGFFDDHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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*)-2-(2,2-dimethylpropyl)-N-(isoxazol-5-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: 16.37378
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42726174
• LogD (pH = 7.4): 0.4272622
• Log P: 0.4272622
• 摩尔折射率: 95.6415 cm^3
• 极化性: 36.518677 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.8
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5