(4aS,8aR)-6-(isoquinolin-1-yl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 480594
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(c2c3c(ccn2)cccc3)C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccc2c1cccc2
• InChI: InChI=1S/C21H27N3O2/c1-26-14-4-12-24-19-10-13-23(15-17(19)7-8-20(24)25)21-18-6-3-2-5-16(18)9-11-22-21/h2-3,5-6,9,11,17,19H,4,7-8,10,12-15H2,1H3/t17-,19+/m0/s1
• InChIKey: IONONJZNKUNFNM-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91401327
• LogD (pH = 7.4): 1.9026142
• Log P: 1.9858011
• 摩尔折射率: 103.3647 cm^3
• 极化性: 40.62284 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.77
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5