(4aS,8aR)-6-(4-methylpyrimidin-2-yl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 456331
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1([C@H]2[C@H](CN(c3nc(ccn3)C)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: Cc1ccnc(n1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1
• InChI: InChI=1S/C20H25N5O/c1-15-7-11-22-20(23-15)24-12-9-18-16(14-24)5-6-19(26)25(18)13-8-17-4-2-3-10-21-17/h2-4,7,10-11,16,18H,5-6,8-9,12-14H2,1H3/t16-,18+/m0/s1
• InChIKey: VHPTUUQHCUJOHH-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2564955
• LogD (pH = 7.4): 1.3176699
• Log P: 1.3184861
• 摩尔折射率: 100.6837 cm^3
• 极化性: 38.30423 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.45
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4