(1S,5R)-3-[(5-chloro-2,4-dimethoxyphenyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 542772
• 分子式: C20H29ClN2O2
• 平均质量: 364.90946
• 单一同位素质量: 364.19175586
• SMILES: N1([C@H]2CN(Cc3c(cc(c(c3)Cl)OC)OC)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Cl
• InChI: InChI=1S/C20H29ClN2O2/c1-24-19-8-20(25-2)18(21)7-16(19)12-22-9-15-5-6-17(13-22)23(11-15)10-14-3-4-14/h7-8,14-15,17H,3-6,9-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: PHCLJUSFBVPHLP-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-chloro-2,4-dimethoxyphenyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-chloro-2,4-dimethoxyphenyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(5-chloro-2,4-dimethoxybenzyl)-6-(cyclopropylmethyl)-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): -0.101311795
• LogD (pH = 7.4): 1.8827014
• Log P: 3.4011278
• 摩尔折射率: 102.1454 cm^3
• 极化性: 40.20297 Å^3
• 极化表面积: 24.94 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: 3.33
• LOG S: -3.7
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6