2-[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-2-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 433035
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1c(C#N)ccc(n1)C)C2)O)N1CCCC1
• Canonical SMILES: N#Cc1ccc(nc1N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O)C
• InChI: InChI=1S/C20H27N5O2/c1-15-4-5-16(12-21)18(22-15)24-10-6-20(27)7-11-25(14-17(20)13-24)19(26)23-8-2-3-9-23/h4-5,17,27H,2-3,6-11,13-14H2,1H3/t17-,20-/m1/s1
• InChIKey: HFIKMHLJBXGTDJ-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-2-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[(4aR*,8aR*)-4a-hydroxy-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-2(1H)-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.386914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32994896
• LogD (pH = 7.4): 0.33471215
• Log P: 0.33477327
• 摩尔折射率: 103.46 cm^3
• 极化性: 38.910122 Å^3
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.46
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 1