(1S,5R)-6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 486531
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)c1cn2c(n1)scc2
• InChI: InChI=1S/C19H21N5OS/c25-18(17-13-23-7-8-26-19(23)21-17)24-11-15-1-2-16(24)12-22(10-15)9-14-3-5-20-6-4-14/h3-8,13,15-16H,1-2,9-12H2/t15-,16+/m0/s1
• InChIKey: AINCMJLFTQTUCS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7900851
• LogD (pH = 7.4): 0.9193488
• Log P: 1.4010999
• 摩尔折射率: 112.3394 cm^3
• 极化性: 38.323814 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -1.95
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3