(1S,5R)-6-(cyclopropylmethyl)-3-[(4-methoxy-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 584130
• 分子式: C20H30N2O
• 平均质量: 314.465
• 单一同位素质量: 314.23581359
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc(c(cc1)OC)C)CC1CC1
• Canonical SMILES: COc1ccc(cc1C)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H30N2O/c1-15-9-17(6-8-20(15)23-2)10-21-11-18-5-7-19(14-21)22(13-18)12-16-3-4-16/h6,8-9,16,18-19H,3-5,7,10-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: ZCKLKVOFSCFQBY-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(4-methoxy-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(4-methoxy-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(4-methoxy-3-methylbenzyl)-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): -0.22561929
• LogD (pH = 7.4): 1.8857251
• Log P: 3.4681756
• 摩尔折射率: 95.9186 cm^3
• 极化性: 37.600933 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.35
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5