(1R,7S)-N-methyl-N-[(5-methylfuran-2-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: 509766
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1oc(cc1)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(Cc1ccc(o1)C)C
• InChI: InChI=1S/C25H28N2O4/c1-15(2)17-6-8-18(9-7-17)27-14-25-12-11-20(31-25)21(22(25)24(27)29)23(28)26(4)13-19-10-5-16(3)30-19/h5-12,15,20-22H,13-14H2,1-4H3/t20-,21?,22?,25-/m0/s1
• InChIKey: SMGKCXAPGHOZLS-JDEYNBIPSA-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-[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-methylfuran-2-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-methyl-2-furyl)methyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.108056
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6831872
• LogD (pH = 7.4): 2.6831863
• Log P: 2.6831872
• 摩尔折射率: 117.6887 cm^3
• 极化性: 44.93068 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.25
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5