3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 384760
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(c(nn(c1C)CCC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2)C)C(=O)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C21H32N4O2/c1-14-21(16(3)26)15(2)25(22-14)9-8-20(27)24-12-18-6-7-19(13-24)23(11-18)10-17-4-5-17/h17-19H,4-13H2,1-3H3/t18-,19-/m1/s1
• InChIKey: KWMINHYVWGMYLO-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: 1-(1-{3-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-3-oxopropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.327116
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.462437
• LogD (pH = 7.4): -0.9969573
• Log P: 0.84287345
• 摩尔折射率: 117.3185 cm^3
• 极化性: 40.738476 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.94
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6