3-(4-chloro-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 537317
• 分子式: C17H22ClN5OS
• 平均质量: 379.90748
• 单一同位素质量: 379.12335903
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C17H22ClN5OS/c18-14-5-20-22(8-14)4-3-17(24)23-7-13-1-2-16(23)10-21(6-13)9-15-11-25-12-19-15/h5,8,11-13,16H,1-4,6-7,9-10H2/t13-,16+/m0/s1
• InChIKey: OJJKYHKNPNVQIW-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-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): -0.13712883
• LogD (pH = 7.4): 1.131486
• Log P: 1.2424996
• 摩尔折射率: 109.3361 cm^3
• 极化性: 37.9999 Å^3
• 极化表面积: 54.26 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: 1.33
• LOG S: -3.11
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5