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

• ChemBase编号: 770346
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3sccc3)CC2)[nH]nc(c1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C19H24N4O2S/c1-13-11-16(21-20-13)19(25)22-8-7-17-14(12-22)4-5-18(24)23(17)9-6-15-3-2-10-26-15/h2-3,10-11,14,17H,4-9,12H2,1H3,(H,20,21)/t14-,17+/m0/s1
• InChIKey: VZDXHABZDHLMNZ-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.847433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0778906
• LogD (pH = 7.4): 1.076563
• Log P: 1.0780746
• 摩尔折射率: 101.8165 cm^3
• 极化性: 38.193977 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.56
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4