(1S,5R)-6-{[4-(2-methylpropyl)phenyl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 539789
• 分子式: C22H31N3S
• 平均质量: 369.56664
• 单一同位素质量: 369.22386901
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)C
• InChI: InChI=1S/C22H31N3S/c1-17(2)9-18-3-5-19(6-4-18)11-25-12-20-7-8-22(25)14-24(10-20)13-21-15-26-16-23-21/h3-6,15-17,20,22H,7-14H2,1-2H3/t20-,22+/m0/s1
• InChIKey: YTFGFTHTKGACDW-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[4-(2-methylpropyl)phenyl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[4-(2-methylpropyl)phenyl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-isobutylbenzyl)-3-(1,3-thiazol-4-ylmethyl)-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): 1.6832174
• LogD (pH = 7.4): 3.6677632
• Log P: 4.486164
• 摩尔折射率: 110.5628 cm^3
• 极化性: 43.167152 Å^3
• 极化表面积: 19.37 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: 3.66
• LOG S: -4.01
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6