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

• ChemBase编号: 627581
• 分子式: C17H27N3S
• 平均质量: 305.48138
• 单一同位素质量: 305.19256888
• SMILES: N1([C@H]2CN(Cc3c(ncs3)C)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1ncsc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C17H27N3S/c1-13-17(21-12-18-13)11-19-7-15-5-6-16(10-19)20(9-15)8-14-3-2-4-14/h12,14-16H,2-11H2,1H3/t15-,16+/m0/s1
• InChIKey: LEPQZFBDSTURLS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-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): -1.6860789
• LogD (pH = 7.4): 0.66908586
• Log P: 2.4795966
• 摩尔折射率: 88.5992 cm^3
• 极化性: 34.66478 Å^3
• 极化表面积: 19.37 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: 2.23
• LOG S: -2.32
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4