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

• ChemBase编号: 790247
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cnccc2)CCC1=O)CCCn1cncc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O/c26-20-5-4-18-15-24(14-17-3-1-7-21-13-17)11-6-19(18)25(20)10-2-9-23-12-8-22-16-23/h1,3,7-8,12-13,16,18-19H,2,4-6,9-11,14-15H2/t18-,19+/m0/s1
• InChIKey: FSEVOQIPIXTRJF-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1883998
• LogD (pH = 7.4): -0.966713
• Log P: 0.18912211
• 摩尔折射率: 101.6121 cm^3
• 极化性: 39.20993 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -0.86
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6