1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 482442
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CNCC2)O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H31N3O2/c25-20(24-13-9-21(26)8-10-22-14-19(21)15-24)16-23-11-6-18(7-12-23)17-4-2-1-3-5-17/h1-5,18-19,22,26H,6-16H2/t19-,21-/m0/s1
• InChIKey: FMPLNUCCCQIREX-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: (4aS*,8aS*)-2-[(4-phenylpiperidin-1-yl)acetyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.389545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.1732717
• LogD (pH = 7.4): -2.4250543
• Log P: 0.33943728
• 摩尔折射率: 103.4006 cm^3
• 极化性: 40.570133 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 1.51
• LOG S: -3.1
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3