(1S,5R)-6-[(3-chloro-4-methoxyphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 400073
• 分子式: C16H23ClN2O
• 平均质量: 294.81962
• 单一同位素质量: 294.14989105
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C16H23ClN2O/c1-18-8-13-3-5-14(11-18)19(10-13)9-12-4-6-16(20-2)15(17)7-12/h4,6-7,13-14H,3,5,8-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: YWEOINVIPUCCRC-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0288988
• LogD (pH = 7.4): 0.5828091
• Log P: 2.7782216
• 摩尔折射率: 83.7402 cm^3
• 极化性: 32.893692 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.52
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3