(1R,7S)-N-methyl-3-(3-methylbutyl)-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: 347164
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C12C(C(=O)N(Cc3nocc3)C)[C@H]3O[C@]1(CN(C2=O)CCC(C)C)C=C3
• Canonical SMILES: CC(CCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1nocc1)C)C
• InChI: InChI=1S/C19H25N3O4/c1-12(2)5-8-22-11-19-7-4-14(26-19)15(16(19)18(22)24)17(23)21(3)10-13-6-9-25-20-13/h4,6-7,9,12,14-16H,5,8,10-11H2,1-3H3/t14-,15?,16?,19-/m0/s1
• InChIKey: GIKYHELVYQDNIL-QAVIERHMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-3-(3-methylbutyl)-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)-N-methyl-3-(3-methylbutyl)-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*)-N-(isoxazol-3-ylmethyl)-N-methyl-2-(3-methylbutyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.377623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57734686
• LogD (pH = 7.4): 0.57734704
• Log P: 0.57734704
• 摩尔折射率: 95.5217 cm^3
• 极化性: 36.518692 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.83
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6