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

• ChemBase编号: 576805
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: N1(C(=O)CCc2n[nH]c(c2C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C22H29FN4O/c1-15-16(2)24-25-21(15)9-10-22(28)27-13-18-5-8-20(27)14-26(12-18)11-17-3-6-19(23)7-4-17/h3-4,6-7,18,20H,5,8-14H2,1-2H3,(H,24,25)/t18-,20+/m0/s1
• InChIKey: FUIUGFFIASFTSK-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37616497
• LogD (pH = 7.4): 2.1435056
• Log P: 2.8714356
• 摩尔折射率: 109.7372 cm^3
• 极化性: 41.444103 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.74
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5