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

• ChemBase编号: 795273
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: C12C(C(=O)N(Cc3nccs3)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(Cc1nccs1)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-12(2)5-8-22-11-19-6-4-13(25-19)15(16(19)18(22)24)17(23)21(3)10-14-20-7-9-26-14/h4,6-7,9,12-13,15-16H,5,8,10-11H2,1-3H3/t13-,15?,16?,19-/m0/s1
• InChIKey: YFNQZTYJRVPILM-FGAHCWIFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-3-(3-methylbutyl)-4-oxo-N-(1,3-thiazol-2-ylmethyl)-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)-4-oxo-N-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N-methyl-2-(3-methylbutyl)-1-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.376543
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8630952
• LogD (pH = 7.4): 0.86328655
• Log P: 0.863289
• 摩尔折射率: 99.1373 cm^3
• 极化性: 38.30491 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6