(4aS,8aR)-6-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 553545
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1c(N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)cc(nc1N)OC(C)C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cc(OC(C)C)nc(n1)N
• InChI: InChI=1S/C18H30N6O2/c1-12(2)26-16-10-15(21-18(19)22-16)23-8-6-14-13(11-23)4-5-17(25)24(14)9-7-20-3/h10,12-14,20H,4-9,11H2,1-3H3,(H2,19,21,22)/t13-,14+/m0/s1
• InChIKey: JSPPLQFWVYOVOF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-amino-6-isopropoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2-amino-6-isopropoxypyrimidin-4-yl)-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.346056
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.482588
• LogD (pH = 7.4): -1.2622198
• Log P: 0.973128
• 摩尔折射率: 103.1417 cm^3
• 极化性: 38.57491 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.13
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6