(4aS,8aR)-6-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 760810
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1([C@H]2[C@H](CN(Cc3cnc(nc3)COC)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnc(nc1)COC
• InChI: InChI=1S/C18H29N5O2/c1-19-6-8-23-16-5-7-22(12-15(16)3-4-18(23)24)11-14-9-20-17(13-25-2)21-10-14/h9-10,15-16,19H,3-8,11-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: BGUHLRHOKUXHSX-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 97.4296 cm^3
• 极化性: 37.816673 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.1817875
• LogD (pH = 7.4): -3.2822704
• Log P: -0.56289536

Provided by Chembridge

• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.26