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

• ChemBase编号: 376880
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(sc2=NCCn2c1C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1sc2=NCCn2c1C)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C20H25N5OS/c1-14-18(27-20-22-8-9-24(14)20)19(26)25-11-15-5-6-17(25)13-23(10-15)12-16-4-2-3-7-21-16/h2-4,7,15,17H,5-6,8-13H2,1H3/t15-,17+/m0/s1
• InChIKey: MDEIPDHNVZZUGT-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.555036
• LogD (pH = 7.4): 0.72073174
• Log P: 0.8125234
• 摩尔折射率: 109.6626 cm^3
• 极化性: 41.59351 Å^3
• 极化表面积: 52.04 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: 0.15
• LOG S: -2.13
• 极化表面积: 52.04 Å^2
• 可自由旋转的化学键: 3