1-[(4aR,8aR)-7-{[2-(cyclopentyloxy)phenyl]methyl}-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 647962
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: [C@H]12[C@](CCN(C1)C(=O)C)(CCN(C2)Cc1c(OC2CCCC2)cccc1)O
• Canonical SMILES: CC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccccc1OC1CCCC1)O
• InChI: InChI=1S/C22H32N2O3/c1-17(25)24-13-11-22(26)10-12-23(15-19(22)16-24)14-18-6-2-5-9-21(18)27-20-7-3-4-8-20/h2,5-6,9,19-20,26H,3-4,7-8,10-16H2,1H3/t19-,22-/m1/s1
• InChIKey: BEDMQPGLJVDJAF-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-{[2-(cyclopentyloxy)phenyl]methyl}-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-{[2-(cyclopentyloxy)phenyl]methyl}-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aR*,8aR*)-2-acetyl-7-[2-(cyclopentyloxy)benzyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0296935
• LogD (pH = 7.4): 0.7388745
• Log P: 1.4813013
• 摩尔折射率: 105.9697 cm^3
• 极化性: 41.633366 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.64
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4