(4aS,8aR)-1-(3-methoxypropyl)-6-[(1-methyl-1H-indol-6-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 851852
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc3n(ccc3cc2)C)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C22H31N3O2/c1-23-11-8-18-5-4-17(14-21(18)23)15-24-12-9-20-19(16-24)6-7-22(26)25(20)10-3-13-27-2/h4-5,8,11,14,19-20H,3,6-7,9-10,12-13,15-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: CJMSHPGRQXZPAO-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-[(1-methyl-1H-indol-6-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-[(1-methylindol-6-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-[(1-methyl-1H-indol-6-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): -1.4565548
• LogD (pH = 7.4): 0.10573128
• Log P: 1.7753302
• 摩尔折射率: 108.8552 cm^3
• 极化性: 43.215046 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: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.94
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 6