(4aS,8aR)-6-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 488557
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(OCCO)ccc2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C20H30N2O3/c1-2-9-22-19-8-10-21(15-17(19)6-7-20(22)24)14-16-4-3-5-18(13-16)25-12-11-23/h3-5,13,17,19,23H,2,6-12,14-15H2,1H3/t17-,19+/m0/s1
• InChIKey: HGHKWHHKZOGGCO-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[3-(2-hydroxyethoxy)benzyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5486138
• LogD (pH = 7.4): 0.15893312
• Log P: 1.471465
• 摩尔折射率: 98.9912 cm^3
• 极化性: 38.67862 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.31
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7