4-[(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]oxane-4-carbonitrile

• ChemBase编号: 346871
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1([C@H]2[C@H](CN(C(=O)C3(C#N)CCOCC3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C20H27N5O3/c21-13-20(5-9-28-10-6-20)19(27)24-7-4-17-15(12-24)1-2-18(26)25(17)8-3-16-11-22-14-23-16/h11,14-15,17H,1-10,12H2,(H,22,23)/t15-,17+/m0/s1
• InChIKey: NEKQPKQIZGUBII-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]oxane-4-carbonitrile
• IUPAC传统名: 4-[(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carbonyl]oxane-4-carbonitrile
• 别名: 4-{[(4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}tetrahydro-2H-pyran-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6955407
• LogD (pH = 7.4): -0.958527
• Log P: -0.9065216
• 摩尔折射率: 102.3145 cm^3
• 极化性: 39.27914 Å^3
• 极化表面积: 102.32 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: -0.65
• LOG S: -3.03
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 4