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

• ChemBase编号: 521395
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1nc(sc1)C)C)C=C3)C(C)(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C(C)(C)C)O2)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-11-20-12(9-26-11)8-21(5)16(23)14-13-6-7-19(25-13)10-22(18(2,3)4)17(24)15(14)19/h6-7,9,13-15H,8,10H2,1-5H3/t13-,14?,15?,19-/m0/s1
• InChIKey: HVYLSFILXYSQGB-URGFFDDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.340504
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43671814
• LogD (pH = 7.4): 0.4376883
• Log P: 0.4377007
• 摩尔折射率: 99.1122 cm^3
• 极化性: 38.223587 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.32
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4