(4aS,8aR)-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 846051
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1([C@H]2[C@H](CN(Cc3onc(c3)C)CC2)CCC1=O)CC1CCNCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)Cc1onc(c1)C
• InChI: InChI=1S/C19H30N4O2/c1-14-10-17(25-21-14)13-22-9-6-18-16(12-22)2-3-19(24)23(18)11-15-4-7-20-8-5-15/h10,15-16,18,20H,2-9,11-13H2,1H3/t16-,18+/m0/s1
• InChIKey: UCVHZKYZJIJKJU-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(piperidin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(3-methylisoxazol-5-yl)methyl]-1-(piperidin-4-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Log P: -0.039816484
• 摩尔折射率: 97.8485 cm^3
• 极化性: 37.77475 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.8032846
• LogD (pH = 7.4): -3.3646774

Provided by Chembridge

• Log P: 0.65
• LOG S: -2.28
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1