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

• ChemBase编号: 590320
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ncccc3O)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1ncccc1O
• InChI: InChI=1S/C19H23N5O3/c25-16-2-1-7-21-18(16)19(27)23-8-6-15-13(11-23)3-4-17(26)24(15)9-5-14-10-20-12-22-14/h1-2,7,10,12-13,15,25H,3-6,8-9,11H2,(H,20,22)/t13-,15+/m0/s1
• InChIKey: MCAMMUPEHILXDN-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-hydroxypyridine-2-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-hydroxypyridine-2-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(3-hydroxypyridin-2-yl)carbonyl]-1-[2-(1H-imidazol-4-yl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 7.625897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.56302756
• LogD (pH = 7.4): -0.0864758
• Log P: -0.031736985
• 摩尔折射率: 98.4888 cm^3
• 极化性: 37.50683 Å^3
• 极化表面积: 102.42 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: 2
• Log P: 0.12
• LOG S: -3.31
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 4