(1S,5R)-6-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 697928
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)CCn1ncc(c1)Cl
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CCn1ncc(c1)Cl
• InChI: InChI=1S/C20H27ClN4O/c1-26-20-6-3-16(4-7-20)11-23-12-17-2-5-19(15-23)24(13-17)8-9-25-14-18(21)10-22-25/h3-4,6-7,10,14,17,19H,2,5,8-9,11-13,15H2,1H3/t17-,19+/m0/s1
• InChIKey: OGAKZTUMZBNPIC-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22561587
• LogD (pH = 7.4): 1.8989327
• Log P: 3.0078027
• 摩尔折射率: 116.7326 cm^3
• 极化性: 41.070374 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.67
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6