[(2S,6S)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 569062
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: [C@@]12([C@H](CN(C1)C1CCN(CC1)Cc1ncccc1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C1CCN(CC1)Cc1ccccn1)cccc3
• InChI: InChI=1S/C23H29N3O2/c27-16-23-15-26(14-21(23)20-6-1-2-7-22(20)28-17-23)19-8-11-25(12-9-19)13-18-5-3-4-10-24-18/h1-7,10,19,21,27H,8-9,11-17H2/t21-,23-/m1/s1
• InChIKey: FKLYYXGDOLQOAM-FYYLOGMGSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7480242
• LogD (pH = 7.4): -1.6056374
• Log P: 1.2521596
• 摩尔折射率: 110.1013 cm^3
• 极化性: 43.210056 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -1.26
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4