(4aR,8aS)-1-(3-ethoxypropyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 313379
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c4c(ccc3O)cccc4)CC2)CCC1=O)CCCOCC
• Canonical SMILES: CCOCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1c(O)ccc2c1cccc2
• InChI: InChI=1S/C24H32N2O3/c1-2-29-15-5-13-26-22-12-14-25(16-19(22)9-11-24(26)28)17-21-20-7-4-3-6-18(20)8-10-23(21)27/h3-4,6-8,10,19,22,27H,2,5,9,11-17H2,1H3/t19-,22+/m1/s1
• InChIKey: FMRWGYUOTJKQBB-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(3-ethoxypropyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(3-ethoxypropyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(3-ethoxypropyl)-6-[(2-hydroxy-1-naphthyl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.095479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8605797
• LogD (pH = 7.4): 0.4305487
• Log P: 1.1307673
• 摩尔折射率: 116.0517 cm^3
• 极化性: 46.200283 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: 3.23
• LOG S: -2.87
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5