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

• ChemBase编号: 701493
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(N2C[C@@H]3N[C@H](C2)CC3)nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C17H21N5/c1-11-3-6-15(12(2)19-11)16-7-8-18-17(21-16)22-9-13-4-5-14(10-22)20-13/h3,6-8,13-14,20H,4-5,9-10H2,1-2H3/t13-,14+
• InChIKey: UFNMDUFDYVXQBB-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7738608
• LogD (pH = 7.4): -0.34875074
• Log P: 1.9041122
• 摩尔折射率: 86.524 cm^3
• 极化性: 34.398495 Å^3
• 极化表面积: 53.94 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: 2.44
• LOG S: -2.43
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2