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

• ChemBase编号: 555446
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C21H25N5S/c1-2-4-17(5-3-1)21-18(8-23-24-21)11-26-10-16-6-7-20(26)13-25(9-16)12-19-14-27-15-22-19/h1-5,8,14-16,20H,6-7,9-13H2,(H,23,24)/t16-,20+/m0/s1
• InChIKey: DZZDDVVSHCVJRV-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3-phenyl-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-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-phenyl-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

• Acid pKa: 14.475341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47840104
• LogD (pH = 7.4): 2.4255753
• Log P: 3.1338458
• 摩尔折射率: 110.2226 cm^3
• 极化性: 43.63402 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 1.8
• LOG S: -2.5
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5