(4aS,8aR)-1-(3-methoxypropyl)-6-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 769060
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n2c(nc1C)cccc2)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C21H30N4O2/c1-16-19(24-10-4-3-6-20(24)22-16)15-23-12-9-18-17(14-23)7-8-21(26)25(18)11-5-13-27-2/h3-4,6,10,17-18H,5,7-9,11-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: MEPJUNGWTFVDND-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]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): -2.8365436
• LogD (pH = 7.4): -0.93150973
• Log P: 0.290567
• 摩尔折射率: 107.2194 cm^3
• 极化性: 40.958466 Å^3
• 极化表面积: 50.08 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: 1.67
• LOG S: -3.33
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6