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

• ChemBase编号: 860047
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1([C@H]2[C@H](CN(Cc3onc(c3)CC)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: CCc1noc(c1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C19H27N5O2/c1-2-15-9-17(26-22-15)12-23-7-6-18-14(11-23)3-4-19(25)24(18)8-5-16-10-20-13-21-16/h9-10,13-14,18H,2-8,11-12H2,1H3,(H,20,21)/t14-,18+/m0/s1
• InChIKey: BGFNQHIEKQTKRU-KBXCAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8077638
• LogD (pH = 7.4): -0.30320984
• Log P: 0.48084813
• 摩尔折射率: 99.2456 cm^3
• 极化性: 37.872925 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.23
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 6