3-(4-chloro-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 432612
• 分子式: C17H21ClN6O
• 平均质量: 360.84124
• 单一同位素质量: 360.146537
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C17H21ClN6O/c18-14-7-21-23(11-14)6-3-17(25)24-10-13-1-2-15(24)12-22(9-13)16-8-19-4-5-20-16/h4-5,7-8,11,13,15H,1-3,6,9-10,12H2/t13-,15+/m0/s1
• InChIKey: WVVXJDHPPMEGML-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-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-(pyrazin-2-yl)-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-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8278706
• LogD (pH = 7.4): 0.82799315
• Log P: 0.8279947
• 摩尔折射率: 106.5355 cm^3
• 极化性: 36.200115 Å^3
• 极化表面积: 67.15 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: 1.51
• LOG S: -3.12
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4