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

• ChemBase编号: 584775
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCc1cnccc1)COc1c(C2)cccc1)CO
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C21H24N2O3/c24-15-21-10-17-5-1-2-6-19(17)26-13-18(21)12-23(14-21)20(25)8-7-16-4-3-9-22-11-16/h1-6,9,11,18,24H,7-8,10,12-15H2/t18-,21-/m0/s1
• InChIKey: MCTGHPPAWZTNGG-RXVVDRJESA-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]-3-(pyridin-3-yl)propan-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]-3-(pyridin-3-yl)propan-1-one
• 别名: [(3aS*,10aS*)-2-(3-pyridin-3-ylpropanoyl)-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): 1.1635172
• LogD (pH = 7.4): 1.254107
• Log P: 1.2554293
• 摩尔折射率: 98.8101 cm^3
• 极化性: 38.48289 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 2.05
• LOG S: -2.22
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4