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

• ChemBase编号: 487625
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3[nH]ccc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H23N5O2/c24-17-4-3-13-11-22(18(25)15-2-1-7-20-15)8-6-16(13)23(17)9-5-14-10-19-12-21-14/h1-2,7,10,12-13,16,20H,3-6,8-9,11H2,(H,19,21)/t13-,16+/m0/s1
• InChIKey: HMZKZSJHPGWJSW-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.015618
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0681427
• LogD (pH = 7.4): -0.3311291
• Log P: -0.27912349
• 摩尔折射率: 93.6731 cm^3
• 极化性: 35.477688 Å^3
• 极化表面积: 85.09 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: 2
• Log P: -1.49
• LOG S: -1.73
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 4