(1S,6R)-3-methyl-9-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 439466
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(C(=O)N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C15H22N4O2/c1-9(2)12-7-13(17-16-12)15(21)19-10-4-5-11(19)8-18(3)14(20)6-10/h7,9-11H,4-6,8H2,1-3H3,(H,16,17)/t10-,11+/m1/s1
• InChIKey: NLOSTWJDIAGUJT-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 9.713432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57940227
• LogD (pH = 7.4): 0.577473
• Log P: 0.57952785
• 摩尔折射率: 79.5996 cm^3
• 极化性: 29.94458 Å^3
• 极化表面积: 69.3 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: -0.61
• LOG S: -2.11
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2