(4aS,8aR)-1-(3-hydroxypropyl)-6-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 694815
• 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(Cc3cnc(nc3)C(C)C)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)19-20-10-15(11-21-19)12-22-8-6-17-16(13-22)4-5-18(25)23(17)7-3-9-24/h10-11,14,16-17,24H,3-9,12-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: QCDONFKAQUQPGM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-isopropylpyrimidin-5-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-[(2-isopropylpyrimidin-5-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7800516
• LogD (pH = 7.4): -0.013733589
• Log P: 0.64050466
• 摩尔折射率: 98.6109 cm^3
• 极化性: 37.982525 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.08
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6