(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 560637
• 分子式: C19H32N4
• 平均质量: 316.48418
• 单一同位素质量: 316.26269704
• SMILES: c1(n(ccn1)CCC)CN1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C19H32N4/c1-4-9-22-11-8-20-19(22)15-21-12-17-5-6-18(14-21)23(13-17)10-7-16(2)3/h7-8,11,17-18H,4-6,9-10,12-15H2,1-3H3/t17-,18+/m0/s1
• InChIKey: JPTCFAPNURMXAA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[(1-propyl-1H-imidazol-2-yl)methyl]-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): -0.5549287
• LogD (pH = 7.4): 1.7384423
• Log P: 2.7507973
• 摩尔折射率: 98.0415 cm^3
• 极化性: 37.90323 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.46
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6