(1R,5R)-6-(cyclopropylmethyl)-3-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 820037
• 分子式: C16H23N3OS2
• 平均质量: 337.50332
• 单一同位素质量: 337.12825437
• SMILES: c1(nc(sc1)SC)C(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: CSc1scc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C16H23N3OS2/c1-21-16-17-14(10-22-16)15(20)19-8-12-4-5-13(9-19)18(7-12)6-11-2-3-11/h10-13H,2-9H2,1H3/t12-,13-/m1/s1
• InChIKey: TUYNETWSNMJJHR-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-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): -0.24029146
• LogD (pH = 7.4): 1.4460807
• Log P: 2.8261316
• 摩尔折射率: 91.8119 cm^3
• 极化性: 35.482094 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.61
• LOG S: -3.04
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4