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

• ChemBase编号: 554733
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: C12C(C(=O)N(Cc3oc(cc3)C)C)[C@H]3O[C@]1(CN(C2=O)CCN1CCCCC1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCN1CCCCC1)O2)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C23H31N3O4/c1-16-6-7-17(29-16)14-24(2)21(27)19-18-8-9-23(30-18)15-26(22(28)20(19)23)13-12-25-10-4-3-5-11-25/h6-9,18-20H,3-5,10-15H2,1-2H3/t18-,19?,20?,23-/m0/s1
• InChIKey: MHYVVOYREOYGKL-VKDVSPNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.369244
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.057214
• LogD (pH = 7.4): -0.2848234
• Log P: 0.64923024
• 摩尔折射率: 113.8814 cm^3
• 极化性: 43.611084 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.65
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6