(1R,5S)-3-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 682400
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1(N2C[C@@H]3N[C@H](C2)CC3)nc(nc(c1)C1CNCCC1)C
• Canonical SMILES: Cc1nc(cc(n1)N1C[C@@H]2CC[C@H](C1)N2)C1CCCNC1
• InChI: InChI=1S/C16H25N5/c1-11-18-15(12-3-2-6-17-8-12)7-16(19-11)21-9-13-4-5-14(10-21)20-13/h7,12-14,17,20H,2-6,8-10H2,1H3/t12?,13-,14+
• InChIKey: XPGRULXTRRRYJJ-AGUYFDCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-3-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-3-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.0533123
• LogD (pH = 7.4): -2.9303892
• Log P: 1.6622795
• 摩尔折射率: 84.5947 cm^3
• 极化性: 32.482685 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -0.63
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 2