(4aS,8aR)-6-{5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 603885
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: n1c(cc2n(c1N)cnn2)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(N)n2c(c1)nnc2
• InChI: InChI=1S/C16H24N8O/c1-18-5-7-23-12-4-6-22(9-11(12)2-3-15(23)25)13-8-14-21-19-10-24(14)16(17)20-13/h8,10-12,18H,2-7,9H2,1H3,(H2,17,20)/t11-,12+/m0/s1
• InChIKey: KTHJHLAOKHCQJB-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.9917283
• LogD (pH = 7.4): -3.9020915
• Log P: -1.680569
• 摩尔折射率: 98.3512 cm^3
• 极化性: 35.375664 Å^3
• 极化表面积: 104.68 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: 5
• 质子供体: 2
• Log P: -1.68
• LOG S: -1.59
• 极化表面积: 104.68 Å^2
• 可自由旋转的化学键: 4