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

• ChemBase编号: 674449
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: C(=O)(c1c([nH]cc1)C)N1[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)c1cc[nH]c1C
• InChI: InChI=1S/C20H24FN3O/c1-14-19(8-9-22-14)20(25)24-12-16-4-7-18(24)13-23(11-16)10-15-2-5-17(21)6-3-15/h2-3,5-6,8-9,16,18,22H,4,7,10-13H2,1H3/t16-,18+/m0/s1
• InChIKey: OCWJPBZLGFOGKA-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012133
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.39897415
• LogD (pH = 7.4): 2.1592486
• Log P: 2.8350644
• 摩尔折射率: 97.5388 cm^3
• 极化性: 36.68372 Å^3
• 极化表面积: 39.34 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: 1
• Log P: 1.67
• LOG S: -3.12
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3