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

• ChemBase编号: 413601
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: N1([C@H]2[C@H](CN(Cc3nc[nH]c3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1nc[nH]c1)CCN(C2)Cc1nc[nH]c1
• InChI: InChI=1S/C17H24N6O/c24-17-2-1-13-9-22(10-15-8-19-12-21-15)5-4-16(13)23(17)6-3-14-7-18-11-20-14/h7-8,11-13,16H,1-6,9-10H2,(H,18,20)(H,19,21)/t13-,16+/m0/s1
• InChIKey: CYEFWCKGUDRBSL-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-imidazol-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1H-imidazol-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1H-imidazol-4-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.693549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4576962
• LogD (pH = 7.4): -1.1769422
• Log P: -0.67260253
• 摩尔折射率: 91.1403 cm^3
• 极化性: 35.093124 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.29
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5