(1S,6R)-9-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 855044
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)Cc1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C20H26N4O2/c1-22-14-18-6-5-17(11-20(22)25)24(18)12-15-4-7-19(26-2)16(10-15)13-23-9-3-8-21-23/h3-4,7-10,17-18H,5-6,11-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: WIURBJUAHBGUMO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5335414
• LogD (pH = 7.4): 0.100563325
• Log P: 1.6185167
• 摩尔折射率: 111.8919 cm^3
• 极化性: 38.855892 Å^3
• 极化表面积: 50.6 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: 1.05
• LOG S: -2.68
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5