(4aS,8aR)-6-{2-[4-(hydroxymethyl)phenyl]acetyl}-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 706004
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3ccc(cc3)CO)CC2)CCC1=O)CC(C)C
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CC(C)C
• InChI: InChI=1S/C21H30N2O3/c1-15(2)12-23-19-9-10-22(13-18(19)7-8-20(23)25)21(26)11-16-3-5-17(14-24)6-4-16/h3-6,15,18-19,24H,7-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: ASWZIBYOFJJPKJ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{2-[4-(hydroxymethyl)phenyl]acetyl}-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{2-[4-(hydroxymethyl)phenyl]acetyl}-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[4-(hydroxymethyl)phenyl]acetyl}-1-isobutyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2536216
• LogD (pH = 7.4): 1.2536223
• Log P: 1.2536223
• 摩尔折射率: 101.9037 cm^3
• 极化性: 39.523174 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.32
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5