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

• ChemBase编号: 544773
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1c(onc1C)C)C)C=C3)C1CCCCCC1
• Canonical SMILES: CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2)Cc1c(C)noc1C
• InChI: InChI=1S/C23H31N3O4/c1-14-17(15(2)30-24-14)12-25(3)21(27)19-18-10-11-23(29-18)13-26(22(28)20(19)23)16-8-6-4-5-7-9-16/h10-11,16,18-20H,4-9,12-13H2,1-3H3/t18-,19?,20?,23-/m0/s1
• InChIKey: LONOGFHDDTUGKD-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-cycloheptyl-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-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-cycloheptyl-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-cycloheptyl-N-[(3,5-dimethylisoxazol-4-yl)methyl]-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: 16.358505
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4596851
• LogD (pH = 7.4): 1.4597272
• Log P: 1.4597278
• 摩尔折射率: 112.9781 cm^3
• 极化性: 42.980247 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.59
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4