(4aR,8aS)-1-[2-(dimethylamino)ethyl]-6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 636968
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1([C@@H]2[C@@H](CN(C/C(=C/c3ccccc3)/C)CC2)CCC1=O)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C/C(=C/c1ccccc1)/C)C
• InChI: InChI=1S/C22H33N3O/c1-18(15-19-7-5-4-6-8-19)16-24-12-11-21-20(17-24)9-10-22(26)25(21)14-13-23(2)3/h4-8,15,20-21H,9-14,16-17H2,1-3H3/b18-15+/t20-,21+/m1/s1
• InChIKey: XXGWJXVPVJVROG-LSORGDCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(dimethylamino)ethyl]-6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(dimethylamino)ethyl]-6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(dimethylamino)ethyl]-6-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]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): -3.6966934
• LogD (pH = 7.4): -0.30901372
• Log P: 2.3118293
• 摩尔折射率: 109.5828 cm^3
• 极化性: 42.462395 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 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: -0.97
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5