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

• ChemBase编号: 695518
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1nocc1)C)C=C3)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(cc1)C(C)C)O2)N(Cc1nocc1)C
• InChI: InChI=1S/C23H25N3O4/c1-14(2)15-4-6-17(7-5-15)26-13-23-10-8-18(30-23)19(20(23)22(26)28)21(27)25(3)12-16-9-11-29-24-16/h4-11,14,18-20H,12-13H2,1-3H3/t18-,19?,20?,23-/m0/s1
• InChIKey: HHKLBZYFSANODB-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-3-[4-(propan-2-yl)phenyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-(4-isopropylphenyl)-N-methyl-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*)-2-(4-isopropylphenyl)-N-(isoxazol-3-ylmethyl)-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: 13.108064
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8693963
• LogD (pH = 7.4): 1.8693957
• Log P: 1.8693966
• 摩尔折射率: 111.0679 cm^3
• 极化性: 42.304455 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.71
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5