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

• ChemBase编号: 671008
• 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)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C19H21N5OS/c25-18(17-13-22-7-8-26-19(22)21-17)24-10-14-4-5-16(12-24)23(9-14)11-15-3-1-2-6-20-15/h1-3,6-8,13-14,16H,4-5,9-12H2/t14-,16-/m1/s1
• InChIKey: UQBVYBWBIQIVPK-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-6-(2-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): 0.13663904
• LogD (pH = 7.4): 1.3792044
• Log P: 1.4825718
• 摩尔折射率: 111.8172 cm^3
• 极化性: 38.3249 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