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

• ChemBase编号: 545129
• 分子式: C19H32N4
• 平均质量: 316.48418
• 单一同位素质量: 316.26269704
• SMILES: N1([C@H]2CN(Cc3n(ccn3)CCC)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H32N4/c1-2-9-22-10-8-20-19(22)15-21-11-17-6-7-18(14-21)23(13-17)12-16-4-3-5-16/h8,10,16-18H,2-7,9,11-15H2,1H3/t17-,18+/m0/s1
• InChIKey: NQNNRWRWXODNOE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-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): -1.0412133
• LogD (pH = 7.4): 1.1704493
• Log P: 2.614697
• 摩尔折射率: 95.4663 cm^3
• 极化性: 37.40455 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: 3.1
• LOG S: -3.15
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6