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

• ChemBase编号: 445421
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C12C(C(=O)N3Cc4c(CC3)cccc4)[C@H]3O[C@]1(CN(C2=O)CCOC)C=C3
• Canonical SMILES: COCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O4/c1-26-11-10-23-13-21-8-6-16(27-21)17(18(21)20(23)25)19(24)22-9-7-14-4-2-3-5-15(14)12-22/h2-6,8,16-18H,7,9-13H2,1H3/t16-,17?,18?,21-/m0/s1
• InChIKey: RQVLMTMPQKXDQW-RJPLPAITSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.360437
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51332456
• LogD (pH = 7.4): 0.5133246
• Log P: 0.5133246
• 摩尔折射率: 100.5328 cm^3
• 极化性: 38.61315 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.94
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4