(1S,5R)-6-(1H-indol-5-ylmethyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 441977
• 分子式: C20H24N4S
• 平均质量: 352.49636
• 单一同位素质量: 352.17216779
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: c1scc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H24N4S/c1-3-19-12-23(11-18-13-25-14-22-18)8-16(1)10-24(19)9-15-2-4-20-17(7-15)5-6-21-20/h2,4-7,13-14,16,19,21H,1,3,8-12H2/t16-,19+/m0/s1
• InChIKey: AUFQEMIYSSPTQT-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1H-indol-5-ylmethyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1H-indol-5-ylmethyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1H-indol-5-ylmethyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.40847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1839703
• LogD (pH = 7.4): 2.1434433
• Log P: 2.895348
• 摩尔折射率: 102.8575 cm^3
• 极化性: 41.089317 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.22
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4