(4aS,8aR)-1-[2-(methylamino)ethyl]-6-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 522445
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n12c(nc(cc1=O)CN1C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC1)cccc2
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc(=O)n2c(n1)cccc2
• InChI: InChI=1S/C20H27N5O2/c1-21-8-11-24-17-7-10-23(13-15(17)5-6-19(24)26)14-16-12-20(27)25-9-3-2-4-18(25)22-16/h2-4,9,12,15,17,21H,5-8,10-11,13-14H2,1H3/t15-,17+/m0/s1
• InChIKey: YFQQBWXPXOHNNY-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-({4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: 2-{[(4aS*,8aR*)-1-[2-(methylamino)ethyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.9236073
• LogD (pH = 7.4): -3.1349635
• Log P: -0.43716255
• 摩尔折射率: 107.1055 cm^3
• 极化性: 40.127407 Å^3
• 极化表面积: 68.25 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: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.43
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 5