(4aS,8aR)-6-[2-(2,5-dimethylphenyl)acetyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 336022
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3c(ccc(c3)C)C)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1cc(C)ccc1C
• InChI: InChI=1S/C22H32N2O3/c1-16-5-6-17(2)19(13-16)14-22(26)23-11-9-20-18(15-23)7-8-21(25)24(20)10-4-12-27-3/h5-6,13,18,20H,4,7-12,14-15H2,1-3H3/t18-,20+/m0/s1
• InChIKey: DVBMLVIJCDIERX-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(2,5-dimethylphenyl)acetyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(2,5-dimethylphenyl)acetyl]-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2,5-dimethylphenyl)acetyl]-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.21

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8164954
• LogD (pH = 7.4): 1.8164959
• Log P: 1.8164959
• 摩尔折射率: 107.3349 cm^3
• 极化性: 41.288517 Å^3
• 极化表面积: 49.85 Å^2