1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 721548
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: N1(C(=O)CCc2nc([nH]n2)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(n1)C
• InChI: InChI=1S/C20H26FN5O/c1-14-22-19(24-23-14)8-9-20(27)26-12-16-4-7-18(26)13-25(11-16)10-15-2-5-17(21)6-3-15/h2-3,5-6,16,18H,4,7-13H2,1H3,(H,22,23,24)/t16-,18+/m0/s1
• InChIKey: NRGCGZUKAPVSJC-FUHWJXTLSA-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-1,2,4-triazol-3-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-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.165003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4076606
• LogD (pH = 7.4): 1.3642513
• Log P: 1.8236551
• 摩尔折射率: 103.194 cm^3
• 极化性: 38.818165 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.25
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5