(1S,5R)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 705541
• 分子式: C22H26FN3
• 平均质量: 351.4603432
• 单一同位素质量: 351.21107607
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)C/C=C/c1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C22H26FN3/c23-21-6-3-18(4-7-21)2-1-13-26-16-20-5-8-22(26)17-25(15-20)14-19-9-11-24-12-10-19/h1-4,6-7,9-12,20,22H,5,8,13-17H2/b2-1+/t20-,22+/m0/s1
• InChIKey: GVGGDCPXFROORL-RYOJHXHHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-3-(4-pyridinylmethyl)-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): -0.08005511
• LogD (pH = 7.4): 2.1609647
• Log P: 3.5912666
• 摩尔折射率: 105.4629 cm^3
• 极化性: 40.367393 Å^3
• 极化表面积: 19.37 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: 2.79
• LOG S: -1.84
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5