(1R,7S)-3-tert-butyl-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: 751548
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1Cc2c(CC1)cccc2)C=C3)C(C)(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C(C)(C)C)O2)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O3/c1-21(2,3)24-13-22-10-8-16(27-22)17(18(22)20(24)26)19(25)23-11-9-14-6-4-5-7-15(14)12-23/h4-8,10,16-18H,9,11-13H2,1-3H3/t16-,17?,18?,22-/m0/s1
• InChIKey: XFJDHUFMZSLXDZ-XZIUOTKBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-tert-butyl-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)-3-tert-butyl-6-(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-tert-butyl-7-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.33753
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6142597
• LogD (pH = 7.4): 1.6142598
• Log P: 1.6142598
• 摩尔折射率: 103.2949 cm^3
• 极化性: 39.743366 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.01
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2