(1S,5R)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 589595
• 分子式: C19H29N5S
• 平均质量: 359.53206
• 单一同位素质量: 359.21436695
• SMILES: c1(c(n(nc1C)CC)C)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1)C
• InChI: InChI=1S/C19H29N5S/c1-4-24-15(3)19(14(2)21-24)11-23-8-16-5-6-18(23)10-22(7-16)9-17-12-25-13-20-17/h12-13,16,18H,4-11H2,1-3H3/t16-,18+/m0/s1
• InChIKey: LJCDYNCAXUMHSR-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-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): -0.67145956
• LogD (pH = 7.4): 1.2467184
• Log P: 1.9121855
• 摩尔折射率: 115.1642 cm^3
• 极化性: 39.79372 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.83
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5