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

• ChemBase编号: 856443
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: N1(C(=O)c2n(C3CC3)ccc2)[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)c1cccn1C1CC1
• InChI: InChI=1S/C22H26FN3O/c23-18-6-3-16(4-7-18)12-24-13-17-5-8-20(15-24)26(14-17)22(27)21-2-1-11-25(21)19-9-10-19/h1-4,6-7,11,17,19-20H,5,8-10,12-15H2/t17-,20+/m0/s1
• InChIKey: MUFOZSPLZXKLSI-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-cyclopropylpyrrole-2-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-3-(4-fluorobenzyl)-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): 0.8708115
• LogD (pH = 7.4): 2.6214783
• Log P: 3.2447448
• 摩尔折射率: 104.3745 cm^3
• 极化性: 39.63353 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.21
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4