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

• ChemBase编号: 399511
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(nn(cc1)C)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCc2sccc2)CC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C19H24N4O2S/c1-21-9-7-16(20-21)19(25)22-10-8-17-14(13-22)4-5-18(24)23(17)11-6-15-3-2-12-26-15/h2-3,7,9,12,14,17H,4-6,8,10-11,13H2,1H3/t14-,17+/m0/s1
• InChIKey: WAOGYBVONLDGFU-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5362281
• LogD (pH = 7.4): 1.5362296
• Log P: 1.5362296
• 摩尔折射率: 112.1915 cm^3
• 极化性: 38.19589 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.15
• LOG S: -3.35
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4