(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(5-hydroxypyrazine-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 567181
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ncc(nc3)O)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C21H28N4O3/c26-19-13-22-17(12-23-19)21(28)24-10-9-18-16(14-24)6-7-20(27)25(18)11-8-15-4-2-1-3-5-15/h4,12-13,16,18H,1-3,5-11,14H2,(H,23,26)/t16-,18+/m0/s1
• InChIKey: KTORIJBDDHIHMC-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(5-hydroxypyrazine-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(5-hydroxypyrazine-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-[(5-hydroxypyrazin-2-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.6958885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1131922
• LogD (pH = 7.4): 1.1110604
• Log P: 1.11322
• 摩尔折射率: 106.1738 cm^3
• 极化性: 40.263435 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.32
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4