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

• ChemBase编号: 640301
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(C(=O)CCc2n(ncc2)C)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)CCc1ccnn1C
• InChI: InChI=1S/C14H22N4O/c1-17-11(7-9-16-17)4-5-14(19)18-12-2-3-13(18)10-15-8-6-12/h7,9,12-13,15H,2-6,8,10H2,1H3/t12-,13+/m1/s1
• InChIKey: GJOMPMUIOKKLPQ-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9901624
• LogD (pH = 7.4): -1.3927673
• Log P: -0.062711
• 摩尔折射率: 85.0193 cm^3
• 极化性: 28.592329 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.6
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3