(4aS,8aR)-6-(4-cyclopentylpyrimidin-2-yl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 436987
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCCCO)CC2)nc(C2CCCC2)ccn1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C21H32N4O2/c26-14-4-3-12-25-19-10-13-24(15-17(19)7-8-20(25)27)21-22-11-9-18(23-21)16-5-1-2-6-16/h9,11,16-17,19,26H,1-8,10,12-15H2/t17-,19+/m0/s1
• InChIKey: CLSIIUJJTHYXLV-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0402112
• LogD (pH = 7.4): 2.0492384
• Log P: 2.0493548
• 摩尔折射率: 106.4543 cm^3
• 极化性: 40.555313 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.49
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6