(1R,5R)-N,N-dimethyl-6-[2-(1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 402734
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2c(n3nccc3)cccc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccccc1n1cccn1)N(C)C
• InChI: InChI=1S/C20H25N5O2/c1-22(2)20(27)23-12-15-8-9-16(14-23)24(13-15)19(26)17-6-3-4-7-18(17)25-11-5-10-21-25/h3-7,10-11,15-16H,8-9,12-14H2,1-2H3/t15-,16+/m0/s1
• InChIKey: VRXUIEYDIKDKPB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[2-(pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[2-(1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1149067
• LogD (pH = 7.4): 1.1149627
• Log P: 1.1149634
• 摩尔折射率: 103.9043 cm^3
• 极化性: 39.549374 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.01
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2