(4aS,8aR)-1-(3-aminopropyl)-6-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 426161
• 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)CCCN
• Canonical SMILES: COCc1ncc(cn1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCCN
• InChI: InChI=1S/C18H29N5O2/c1-25-13-17-20-9-14(10-21-17)11-22-8-5-16-15(12-22)3-4-18(24)23(16)7-2-6-19/h9-10,15-16H,2-8,11-13,19H2,1H3/t15-,16+/m0/s1
• InChIKey: ILXFYPYALNJZHV-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.3879566
• LogD (pH = 7.4): -3.7743614
• Log P: -0.8817408
• 摩尔折射率: 97.5204 cm^3
• 极化性: 37.816673 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.25
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 7