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

• ChemBase编号: 352155
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(ccc2)C)CCC1=O)CCCOCC
• Canonical SMILES: CCOCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C21H32N2O2/c1-3-25-13-5-11-23-20-10-12-22(16-19(20)8-9-21(23)24)15-18-7-4-6-17(2)14-18/h4,6-7,14,19-20H,3,5,8-13,15-16H2,1-2H3/t19-,20+/m1/s1
• InChIKey: PRIJVXSNSCZXTE-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9545023
• LogD (pH = 7.4): 0.5514132
• Log P: 2.3231215
• 摩尔折射率: 102.6618 cm^3
• 极化性: 39.846565 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -2.24
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5