(1S,5R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 729542
• 分子式: C18H24N4S
• 平均质量: 328.47496
• 单一同位素质量: 328.17216779
• SMILES: N1([C@H]2CN(Cc3nc(sc3)C)C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cc1scc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C18H24N4S/c1-14-20-17(13-23-14)10-21-8-15-5-6-18(12-21)22(9-15)11-16-4-2-3-7-19-16/h2-4,7,13,15,18H,5-6,8-12H2,1H3/t15-,18+/m0/s1
• InChIKey: XBVFHGSMEIEKIU-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-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): -0.60339975
• LogD (pH = 7.4): 1.1627443
• Log P: 1.7834502
• 摩尔折射率: 93.5326 cm^3
• 极化性: 36.721165 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -0.11
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4