1-[(4aS,8aS)-4a-hydroxy-7-(pyrazin-2-yl)-decahydro-2,7-naphthyridin-2-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 431508
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: [C@@H]12[C@@](CCN(C(=O)CN3CCCC3)C1)(CCN(C2)c1nccnc1)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)c1cnccn1)O)CN1CCCC1
• InChI: InChI=1S/C18H27N5O2/c24-17(14-21-7-1-2-8-21)23-10-4-18(25)3-9-22(12-15(18)13-23)16-11-19-5-6-20-16/h5-6,11,15,25H,1-4,7-10,12-14H2/t15-,18-/m0/s1
• InChIKey: PVOQMHSRJWMVHY-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-7-(pyrazin-2-yl)-decahydro-2,7-naphthyridin-2-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-7-(pyrazin-2-yl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: (4aS*,8aS*)-2-pyrazin-2-yl-7-(pyrrolidin-1-ylacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.387048
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5221865
• LogD (pH = 7.4): -1.7627174
• Log P: -1.0926737
• 摩尔折射率: 95.9489 cm^3
• 极化性: 36.64613 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.23
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3