6-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 497609
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: [C@]12([C@@H](CN(c3ncc(C#N)cc3)C1)COc1c(C2)cccc1)CO
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)c1ccc(cn1)C#N
• InChI: InChI=1S/C19H19N3O2/c20-8-14-5-6-18(21-9-14)22-10-16-11-24-17-4-2-1-3-15(17)7-19(16,12-22)13-23/h1-6,9,16,23H,7,10-13H2/t16-,19-/m0/s1
• InChIKey: OLRVWCKASZEVRK-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-5-yl]pyridine-3-carbonitrile
• 别名: 6-[(3aS*,10aS*)-10a-(hydroxymethyl)-3a,4,10,10a-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2(3H)-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.044857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0908449
• LogD (pH = 7.4): 2.0912945
• Log P: 2.0913002
• 摩尔折射率: 91.7496 cm^3
• 极化性: 34.64789 Å^3
• 极化表面积: 69.38 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.06
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 2