(1R,7S)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-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: 646878
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1noc(c1)C)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(Cc1noc(c1)C)C
• InChI: InChI=1S/C24H27N3O4/c1-14(2)16-5-7-18(8-6-16)27-13-24-10-9-19(30-24)20(21(24)23(27)29)22(28)26(4)12-17-11-15(3)31-25-17/h5-11,14,19-21H,12-13H2,1-4H3/t19-,20?,21?,24-/m0/s1
• InChIKey: PUUIAOQROQLVHA-YOTFRABOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-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-methyl-N-[(5-methylisoxazol-3-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: 13.108064
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0689566
• LogD (pH = 7.4): 2.068957
• Log P: 2.0689578
• 摩尔折射率: 116.2176 cm^3
• 极化性: 44.06461 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: 2.48
• LOG S: -3.27
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5