(1S,5R)-3-[(4-fluorophenyl)methyl]-6-(1-methyl-1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 772862
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: N1(C(=O)c2n(ccc2)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)c1cccn1C
• InChI: InChI=1S/C20H24FN3O/c1-22-10-2-3-19(22)20(25)24-13-16-6-9-18(24)14-23(12-16)11-15-4-7-17(21)8-5-15/h2-5,7-8,10,16,18H,6,9,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: GEQNLOMEBYBJFJ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(1-methyl-1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(1-methylpyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4030738
• LogD (pH = 7.4): 2.1541178
• Log P: 2.7791803
• 摩尔折射率: 97.1633 cm^3
• 极化性: 36.680447 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.8
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3