(1R,5R)-N,N-dimethyl-6-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 390459
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)n1cccn1)N(C)C
• InChI: InChI=1S/C20H27N5O/c1-22(2)20(26)24-14-17-7-8-19(15-24)23(13-17)12-16-5-3-6-18(11-16)25-10-4-9-21-25/h3-6,9-11,17,19H,7-8,12-15H2,1-2H3/t17-,19-/m1/s1
• InChIKey: JUKPZWCOJIADMO-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-{[3-(pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[3-(1H-pyrazol-1-yl)benzyl]-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): -0.99866456
• LogD (pH = 7.4): 0.7701308
• Log P: 1.7583678
• 摩尔折射率: 103.5752 cm^3
• 极化性: 40.07478 Å^3
• 极化表面积: 44.61 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: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.72
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3