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

• ChemBase编号: 842303
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cnccc2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1cccnc1
• InChI: InChI=1S/C19H25N5O/c25-19-4-3-16-13-23(12-15-2-1-7-20-10-15)8-6-18(16)24(19)9-5-17-11-21-14-22-17/h1-2,7,10-11,14,16,18H,3-6,8-9,12-13H2,(H,21,22)/t16-,18+/m0/s1
• InChIKey: LGKXQFFXSDKZJC-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4869812
• LogD (pH = 7.4): -0.992452
• Log P: 0.14672318
• 摩尔折射率: 96.5508 cm^3
• 极化性: 37.36803 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 0.17
• LOG S: -1.83
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5