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

• ChemBase编号: 326310
• 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(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C17H21ClN6O/c18-14-8-21-23(11-14)7-4-16(25)24-10-13-2-3-15(24)12-22(9-13)17-19-5-1-6-20-17/h1,5-6,8,11,13,15H,2-4,7,9-10,12H2/t13-,15+/m0/s1
• InChIKey: PEPGWNHGLVQCLJ-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-(pyrimidin-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-(pyrimidin-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-pyrimidinyl)-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): 1.4219886
• LogD (pH = 7.4): 1.4241303
• Log P: 1.4241577
• 摩尔折射率: 107.1461 cm^3
• 极化性: 36.20328 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: 2.38
• LOG S: -3.86
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4