(4aS,8aR)-1-(3-hydroxypropyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 862390
• 分子式: C16H21F3N4O2
• 平均质量: 358.3587496
• 单一同位素质量: 358.16166059
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCCO)CC2)nc(C(F)(F)F)ccn1
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N4O2/c17-16(18,19)13-4-6-20-15(21-13)22-8-5-12-11(10-22)2-3-14(25)23(12)7-1-9-24/h4,6,11-12,24H,1-3,5,7-10H2/t11-,12+/m0/s1
• InChIKey: GYRPGNDHLFEBBZ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]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): 0.99488586
• LogD (pH = 7.4): 0.9953809
• Log P: 0.9953872
• 摩尔折射率: 86.2187 cm^3
• 极化性: 31.569208 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 1.73
• LOG S: -3.29
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4