(4aS,8aR)-1-(2-aminoethyl)-6-[(3-phenyl-1,2-oxazol-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 706708
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1([C@H]2[C@H](CN(Cc3cc(no3)c3ccccc3)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c21-9-11-24-19-8-10-23(13-16(19)6-7-20(24)25)14-17-12-18(22-26-17)15-4-2-1-3-5-15/h1-5,12,16,19H,6-11,13-14,21H2/t16-,19+/m0/s1
• InChIKey: HUMAFLUVUVTOSC-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-[(3-phenyl-1,2-oxazol-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-[(3-phenyl-1,2-oxazol-5-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(3-phenylisoxazol-5-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.8028145
• LogD (pH = 7.4): -1.8422331
• Log P: 0.9605463
• 摩尔折射率: 100.9966 cm^3
• 极化性: 40.326126 Å^3
• 极化表面积: 75.6 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.42
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5