N,N-dimethyl-2-[(1S,5R)-6-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 596974
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(Cc2c(n3nccc3)cccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C21H29N5O/c1-23(2)21(27)16-24-12-17-8-9-19(15-24)25(13-17)14-18-6-3-4-7-20(18)26-11-5-10-22-26/h3-7,10-11,17,19H,8-9,12-16H2,1-2H3/t17-,19+/m0/s1
• InChIKey: ULMUMEPPYCRYGL-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-{[2-(pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[2-(1H-pyrazol-1-yl)benzyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7555463
• LogD (pH = 7.4): -0.0725925
• Log P: 1.5360596
• 摩尔折射率: 108.5341 cm^3
• 极化性: 42.316044 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.02
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5