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

• ChemBase编号: 634468
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(c(nc[nH]1)C)CN1C[C@@H]2N(C[C@H](C1)CC2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C22H30N4O/c1-17-22(24-16-23-17)15-25-12-19-5-8-20(14-25)26(13-19)11-3-4-18-6-9-21(27-2)10-7-18/h3-4,6-7,9-10,16,19-20H,5,8,11-15H2,1-2H3,(H,23,24)/b4-3+/t19-,20+/m0/s1
• InChIKey: MGSDNEKEZOVESS-YIYNPQHWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2E)-3-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)-2-propen-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2530049
• LogD (pH = 7.4): 1.0324031
• Log P: 2.441467
• 摩尔折射率: 111.2904 cm^3
• 极化性: 42.719967 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.83
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6