(1R,7S)-N-methyl-3-[(3-methylphenyl)methyl]-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: 428103
• 分子式: C22H23N3O3S
• 平均质量: 409.50132
• 单一同位素质量: 409.14601261
• SMILES: C12C(C(=O)N(Cc3nccs3)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(ccc1)C)C=C3
• Canonical SMILES: Cc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C22H23N3O3S/c1-14-4-3-5-15(10-14)11-25-13-22-7-6-16(28-22)18(19(22)21(25)27)20(26)24(2)12-17-23-8-9-29-17/h3-10,16,18-19H,11-13H2,1-2H3/t16-,18?,19?,22-/m0/s1
• InChIKey: WBJCPSYHPJEOMY-PJJFEIACSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-3-[(3-methylphenyl)methyl]-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-methylphenyl)methyl]-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-methylbenzyl)-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: 16.347122
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4900717
• LogD (pH = 7.4): 1.490263
• Log P: 1.4902654
• 摩尔折射率: 110.3689 cm^3
• 极化性: 42.26974 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.86
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5