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

• ChemBase编号: 632674
• 分子式: C21H27FN4
• 平均质量: 354.4642832
• 单一同位素质量: 354.2219751
• SMILES: c1(c(nc[nH]1)C)CN1C[C@@H]2N(C[C@H](C1)CC2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H27FN4/c1-16-21(24-15-23-16)14-25-11-18-6-9-20(13-25)26(12-18)10-2-3-17-4-7-19(22)8-5-17/h2-5,7-8,15,18,20H,6,9-14H2,1H3,(H,23,24)/b3-2+/t18-,20+/m0/s1
• InChIKey: ZVISGQCJMRSYOB-QMUYELLFSA-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-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.0556555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.90935063
• LogD (pH = 7.4): 1.3921902
• Log P: 2.7418404
• 摩尔折射率: 105.0436 cm^3
• 极化性: 39.834812 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 2.37
• LOG S: -2.8
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5