(1S,5R)-3-[4-(propan-2-yl)pyrimidin-2-yl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 655552
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: N1(c2nc(ccn2)C(C)C)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: CC(c1ccnc(n1)N1C[C@@H]2CCC[C@H](C1)C(=O)N2)C
• InChI: InChI=1S/C15H22N4O/c1-10(2)13-6-7-16-15(18-13)19-8-11-4-3-5-12(9-19)17-14(11)20/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,17,20)/t11-,12+/m1/s1
• InChIKey: CQDLNTUZOWWVIO-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[4-(propan-2-yl)pyrimidin-2-yl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-(4-isopropylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-(4-isopropylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.058871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1798277
• LogD (pH = 7.4): 2.18989
• Log P: 2.19002
• 摩尔折射率: 78.1388 cm^3
• 极化性: 29.61358 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.33
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2