(1R,7S)-3-(2-ethylbutyl)-6-(5-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 678848
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: C12C(C(=O)N3Cc4c(CC3)c(O)ccc4)[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)N1CCc2c(C1)cccc2O)CC
• InChI: InChI=1S/C24H30N2O4/c1-3-15(4-2)12-26-14-24-10-8-19(30-24)20(21(24)23(26)29)22(28)25-11-9-17-16(13-25)6-5-7-18(17)27/h5-8,10,15,19-21,27H,3-4,9,11-14H2,1-2H3/t19-,20?,21?,24-/m0/s1
• InChIKey: KEHBMAZJYGJIIZ-YOTFRABOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-ethylbutyl)-6-(5-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-(2-ethylbutyl)-6-(5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(2-ethylbutyl)-7-[(5-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 9.236642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3900962
• LogD (pH = 7.4): 2.383933
• Log P: 2.3901753
• 摩尔折射率: 114.4164 cm^3
• 极化性: 44.038216 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 3.6
• LOG S: -3.21
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5