(4aS,8aR)-6-[(3-methyl-1H-pyrazol-5-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 532555
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: N1([C@H]2[C@H](CN(Cc3[nH]nc(c3)C)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C19H26N4OS/c1-14-11-16(21-20-14)13-22-8-7-18-15(12-22)4-5-19(24)23(18)9-6-17-3-2-10-25-17/h2-3,10-11,15,18H,4-9,12-13H2,1H3,(H,20,21)/t15-,18+/m0/s1
• InChIKey: DBAKMUPVEYYMBE-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.62567294
• LogD (pH = 7.4): 1.1203121
• Log P: 1.7214788
• 摩尔折射率: 101.4874 cm^3
• 极化性: 38.678516 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.76
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5