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

• ChemBase编号: 593501
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C12C(C(=O)N(Cc3cocc3)C)[C@H]3O[C@]1(CN(C2=O)CC(CC)CC)C=C3
• Canonical SMILES: CCC(CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1cocc1)C)CC
• InChI: InChI=1S/C21H28N2O4/c1-4-14(5-2)11-23-13-21-8-6-16(27-21)17(18(21)20(23)25)19(24)22(3)10-15-7-9-26-12-15/h6-9,12,14,16-18H,4-5,10-11,13H2,1-3H3/t16-,17?,18?,21-/m0/s1
• InChIKey: CXQKDIRQIBZZBH-RJPLPAITSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-ethylbutyl)-N-(furan-3-ylmethyl)-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-(2-ethylbutyl)-N-(furan-3-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(2-ethylbutyl)-N-(3-furylmethyl)-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: 16.378168
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7940975
• LogD (pH = 7.4): 1.7940977
• Log P: 1.7940977
• 摩尔折射率: 101.6393 cm^3
• 极化性: 39.204014 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.02
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7