(4aS,8aR)-1-(2-aminoethyl)-6-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 722752
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C18H24N6O2/c1-12-16(24-8-2-7-20-18(24)21-12)17(26)22-9-5-14-13(11-22)3-4-15(25)23(14)10-6-19/h2,7-8,13-14H,3-6,9-11,19H2,1H3/t13-,14+/m0/s1
• InChIKey: PNWDKLLFGSGWAF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0553327
• LogD (pH = 7.4): -3.8553238
• Log P: -2.1150599
• 摩尔折射率: 98.4426 cm^3
• 极化性: 36.747288 Å^3
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.51
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 3