(4aS,8aR)-1-propyl-6-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 735518
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: N1([C@H]2[C@H](CN(Cc3cnc(nc3)N3CCCC3)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C20H31N5O/c1-2-8-25-18-7-11-23(15-17(18)5-6-19(25)26)14-16-12-21-20(22-13-16)24-9-3-4-10-24/h12-13,17-18H,2-11,14-15H2,1H3/t17-,18+/m0/s1
• InChIKey: LBRRSKGUWNXLME-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-propyl-6-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-propyl-6-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-propyl-6-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]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): -0.8488734
• LogD (pH = 7.4): 0.9115654
• Log P: 1.5883552
• 摩尔折射率: 104.8156 cm^3
• 极化性: 39.688637 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 2.2
• LOG S: -3.69
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5