1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-decahydro-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one

• ChemBase编号: 672734
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)C=C(C)C)C[C@H]2[C@@](CC1)(CCN(C2)Cc1cnccc1)O
• Canonical SMILES: CC(=CC(=O)N1CC[C@@]2([C@H](C1)CN(CC2)Cc1cccnc1)O)C
• InChI: InChI=1S/C19H27N3O2/c1-15(2)10-18(23)22-9-6-19(24)5-8-21(13-17(19)14-22)12-16-4-3-7-20-11-16/h3-4,7,10-11,17,24H,5-6,8-9,12-14H2,1-2H3/t17-,19-/m0/s1
• InChIKey: ADTLYDNWKPLLGH-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-decahydro-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one
• 别名: (4aS*,8aS*)-2-(3-methylbut-2-enoyl)-7-(pyridin-3-ylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0563843
• LogD (pH = 7.4): -0.2877002
• Log P: 0.4528875
• 摩尔折射率: 95.5396 cm^3
• 极化性: 36.862537 Å^3
• 极化表面积: 56.67 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: 0.14
• LOG S: -1.73
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3