1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 667649
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: [C@]12([C@@H](CN(C(=O)Cc3cnccc3)C1)COc1c(C2)cccc1)CO
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C20H22N2O3/c23-14-20-9-16-5-1-2-6-18(16)25-12-17(20)11-22(13-20)19(24)8-15-4-3-7-21-10-15/h1-7,10,17,23H,8-9,11-14H2/t17-,20-/m0/s1
• InChIKey: HDVZZNCFBBKLMZ-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-5-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-5-yl]-2-(pyridin-3-yl)ethanone
• 别名: [(3aS*,10aS*)-2-(pyridin-3-ylacetyl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a(10H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.044794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72982645
• LogD (pH = 7.4): 0.80971366
• Log P: 0.8108606
• 摩尔折射率: 94.2091 cm^3
• 极化性: 36.64131 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.68
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3