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

• ChemBase编号: 633254
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: N1([C@H]2[C@H](CN(Cc3cnc(nc3)C)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnc(nc1)C
• InChI: InChI=1S/C17H27N5O/c1-13-19-9-14(10-20-13)11-21-8-5-16-15(12-21)3-4-17(23)22(16)7-2-6-18/h9-10,15-16H,2-8,11-12,18H2,1H3/t15-,16+/m0/s1
• InChIKey: HIDPOUBZDRWYPV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-[(2-methylpyrimidin-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-[(2-methylpyrimidin-5-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-[(2-methylpyrimidin-5-yl)methyl]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): -6.2604117
• LogD (pH = 7.4): -3.6272187
• Log P: -0.65217096
• 摩尔折射率: 91.067 cm^3
• 极化性: 35.203312 Å^3
• 极化表面积: 75.35 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: 5
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.16
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5