(4aS,8aR)-6-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 557330
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1([C@H]2[C@H](CN(c3nc(nc(c3)C)NC)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: CNc1nc(cc(n1)C)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-16-14-20(25-22(23-2)24-16)26-12-11-19-18(15-26)8-9-21(28)27(19)13-10-17-6-4-3-5-7-17/h3-7,14,18-19H,8-13,15H2,1-2H3,(H,23,24,25)/t18-,19+/m0/s1
• InChIKey: ZOZYQFNIDNWFOB-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.997227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76808405
• LogD (pH = 7.4): 1.9860188
• Log P: 2.5735707
• 摩尔折射率: 113.9257 cm^3
• 极化性: 42.178303 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.06
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5