(1S,5R)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 520742
• 分子式: C22H36N4
• 平均质量: 356.54804
• 单一同位素质量: 356.29399717
• SMILES: c1(c(nc[nH]1)C)CN1C[C@@H]2N(C[C@H](C1)CC2)C/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)/CCC=C(C)C
• InChI: InChI=1S/C22H36N4/c1-17(2)6-5-7-18(3)10-11-26-13-20-8-9-21(26)14-25(12-20)15-22-19(4)23-16-24-22/h6,10,16,20-21H,5,7-9,11-15H2,1-4H3,(H,23,24)/b18-10+/t20-,21+/m0/s1
• InChIKey: LXUPWHWBERUXTO-SYWXZGPASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2E)-3,7-dimethylocta-2,6-dien-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)-3,7-dimethylocta-2,6-dien-1-yl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2E)-3,7-dimethyl-2,6-octadien-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: 14.055655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45378506
• LogD (pH = 7.4): 2.220082
• Log P: 3.2857099
• 摩尔折射率: 112.8168 cm^3
• 极化性: 43.20951 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.23
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7