N,N-dimethyl-2-[(1S,5R)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 656299
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1[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)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-24(2)20(27)15-25-11-16-8-9-19(14-25)26(12-16)13-18-10-22-23-21(18)17-6-4-3-5-7-17/h3-7,10,16,19H,8-9,11-15H2,1-2H3,(H,22,23)/t16-,19+/m0/s1
• InChIKey: KHLMBZLUBZEMED-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.475342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4204894
• LogD (pH = 7.4): 0.29993406
• Log P: 1.7875009
• 摩尔折射率: 108.624 cm^3
• 极化性: 43.007286 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 1.44
• LOG S: -3.11
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5