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

• ChemBase编号: 764687
• 分子式: C14H21ClN4O3S
• 平均质量: 360.85954
• 单一同位素质量: 360.10228923
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCn3ncc(c3)Cl)C[C@H](C1)CC2)C
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C14H21ClN4O3S/c1-23(21,22)18-7-11-2-3-13(10-18)19(8-11)14(20)4-5-17-9-12(15)6-16-17/h6,9,11,13H,2-5,7-8,10H2,1H3/t11-,13+/m0/s1
• InChIKey: YCGDPRVUEMNDPV-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1R*,5R*)-6-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-3-(methylsulfonyl)-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): -0.5003199
• LogD (pH = 7.4): -0.5003052
• Log P: -0.500305
• 摩尔折射率: 97.9095 cm^3
• 极化性: 34.50066 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.8
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3