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

• ChemBase编号: 572435
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c(nc(cc1N1C[C@@H]2N[C@H](C1)CC2)C)N1CCOCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCOCC1)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C15H23N5O/c1-11-8-14(20-9-12-2-3-13(10-20)17-12)18-15(16-11)19-4-6-21-7-5-19/h8,12-13,17H,2-7,9-10H2,1H3/t12-,13+
• InChIKey: KGKXYTCPPLXVGG-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4443066
• LogD (pH = 7.4): -1.241382
• Log P: 1.4413397
• 摩尔折射率: 83.1418 cm^3
• 极化性: 31.034685 Å^3
• 极化表面积: 53.52 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: 1
• Log P: 1.61
• LOG S: -1.68
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 2