(4aS,8aR)-6-(isoquinoline-5-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 450235
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C22H27N3O3/c1-28-13-3-11-25-20-9-12-24(15-17(20)6-7-21(25)26)22(27)19-5-2-4-16-14-23-10-8-18(16)19/h2,4-5,8,10,14,17,20H,3,6-7,9,11-13,15H2,1H3/t17-,20+/m0/s1
• InChIKey: GNWLPFQUJGKJIM-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(isoquinoline-5-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(isoquinoline-5-carbonyl)-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(isoquinolin-5-ylcarbonyl)-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): 0.56618154
• LogD (pH = 7.4): 0.5810978
• Log P: 0.5812921
• 摩尔折射率: 107.4944 cm^3
• 极化性: 42.31186 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.41
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5