N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 624546
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1n1cccn1)C)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C20H25N5O2/c1-23(12-15-5-2-3-6-18(15)25-10-4-9-21-25)20(27)14-24-13-17-8-7-16(22-17)11-19(24)26/h2-6,9-10,16-17,22H,7-8,11-14H2,1H3/t16-,17+/m1/s1
• InChIKey: IMEYKJSGGIDTCV-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-N-{[2-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N-methyl-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-3-yl]-N-[2-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.462736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7646725
• LogD (pH = 7.4): -1.9439839
• Log P: 0.4450182
• 摩尔折射率: 102.6799 cm^3
• 极化性: 40.145363 Å^3
• 极化表面积: 70.47 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: 0.76
• LOG S: -2.53
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5