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

• ChemBase编号: 665383
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: N1(C(=O)CCn2nccc2C)[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)CCn1nccc1C
• InChI: InChI=1S/C21H27FN4O/c1-16-8-10-23-26(16)11-9-21(27)25-14-18-4-7-20(25)15-24(13-18)12-17-2-5-19(22)6-3-17/h2-3,5-6,8,10,18,20H,4,7,9,11-15H2,1H3/t18-,20+/m0/s1
• InChIKey: BPWCIKDOFFLSSC-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.25496247
• LogD (pH = 7.4): 1.5125219
• Log P: 2.2404535
• 摩尔折射率: 115.2112 cm^3
• 极化性: 39.68292 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.68
• LOG S: -4.19
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5