[(4aS,8aR)-6-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 479263
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: [C@]12(CN(CC[C@H]1NCCC2)Cc1ccc(OCc2ncccc2)cc1)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C22H29N3O2/c26-17-22-10-3-12-24-21(22)9-13-25(16-22)14-18-5-7-20(8-6-18)27-15-19-4-1-2-11-23-19/h1-2,4-8,11,21,24,26H,3,9-10,12-17H2/t21-,22-/m1/s1
• InChIKey: KOKFOZRNVXRFLQ-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[4-(2-pyridinylmethoxy)benzyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0696862
• LogD (pH = 7.4): -0.9903107
• Log P: 1.6509418
• 摩尔折射率: 106.5572 cm^3
• 极化性: 42.173187 Å^3
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -0.93
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 6