(4aS,8aR)-6-{2-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 518327
• 分子式: C18H25N7O3
• 平均质量: 387.4362
• 单一同位素质量: 387.2018877
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1c[nH]c2n(c1=O)nc(n2)C
• InChI: InChI=1S/C18H25N7O3/c1-11-21-18-20-9-13(17(28)25(18)22-11)16(27)23-7-5-14-12(10-23)3-4-15(26)24(14)8-6-19-2/h9,12,14,19H,3-8,10H2,1-2H3,(H,20,21,22)/t12-,14+/m0/s1
• InChIKey: KSGGSLDLEIIFNQ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{2-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{2-methyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(2-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.113547
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.9078991
• LogD (pH = 7.4): -2.7557147
• Log P: -1.0514097
• 摩尔折射率: 103.6221 cm^3
• 极化性: 38.452023 Å^3
• 极化表面积: 112.46 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: 6
• 质子供体: 2
• Log P: -1.53
• LOG S: -2.03
• 极化表面积: 115.7 Å^2
• 可自由旋转的化学键: 4