(4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[(1-methyl-1H-pyrrol-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 483387
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1([C@@H]2[C@@H](CN(Cc3n(ccc3)C)CC2)CCC1=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1cccn1C
• InChI: InChI=1S/C23H31N3O2/c1-24-13-3-4-20(24)17-25-14-12-22-19(16-25)7-10-23(27)26(22)15-11-18-5-8-21(28-2)9-6-18/h3-6,8-9,13,19,22H,7,10-12,14-17H2,1-2H3/t19-,22+/m1/s1
• InChIKey: NRSMLJOLZNVIEI-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[(1-methyl-1H-pyrrol-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[(1-methylpyrrol-2-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(4-methoxyphenyl)ethyl]-6-[(1-methyl-1H-pyrrol-2-yl)methyl]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): -0.49175918
• LogD (pH = 7.4): 1.2195793
• Log P: 2.5189323
• 摩尔折射率: 112.3269 cm^3
• 极化性: 43.442787 Å^3
• 极化表面积: 37.71 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: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.59
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 5