1-[(4aR,8aS)-1-[(2-hydroxynaphthalen-1-yl)methyl]-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one

• ChemBase编号: 782297
• 分子式: C29H34N2O2
• 平均质量: 442.59246
• 单一同位素质量: 442.26202834
• SMILES: N1(Cc2c3c(ccc2O)cccc3)[C@@H]2[C@@H](CN(C(=O)CCCc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2Cc1c(O)ccc2c1cccc2)CCCc1ccccc1
• InChI: InChI=1S/C29H34N2O2/c32-28-16-15-23-11-4-5-13-25(23)26(28)21-30-18-7-12-24-20-31(19-17-27(24)30)29(33)14-6-10-22-8-2-1-3-9-22/h1-5,8-9,11,13,15-16,24,27,32H,6-7,10,12,14,17-21H2/t24-,27+/m1/s1
• InChIKey: LLRWXTBANYFEQV-SQHAQQRYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-[(2-hydroxynaphthalen-1-yl)methyl]-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[(2-hydroxynaphthalen-1-yl)methyl]-octahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• 别名: 1-{[(4aR*,8aS*)-6-(4-phenylbutanoyl)octahydro-1,6-naphthyridin-1(2H)-yl]methyl}-2-naphthol

理论计算性质

JChem

• Acid pKa: 8.09736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6605443
• LogD (pH = 7.4): 2.923574
• Log P: 3.6285326
• 摩尔折射率: 133.9638 cm^3
• 极化性: 53.322887 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 4.76
• LOG S: -5.11
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6