(1S,5S)-3-{[4-(cyclopentyloxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 832122
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(C[C@@H]2CN[C@H](C1)CC2)Cc1ccc(OC2CCCC2)cc1
• Canonical SMILES: C1CCC(C1)Oc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)CN2
• InChI: InChI=1S/C19H28N2O/c1-2-4-18(3-1)22-19-9-6-15(7-10-19)12-21-13-16-5-8-17(14-21)20-11-16/h6-7,9-10,16-18,20H,1-5,8,11-14H2/t16-,17-/m0/s1
• InChIKey: RACKJYYIWMGTHU-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S)-3-{[4-(cyclopentyloxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5S)-3-{[4-(cyclopentyloxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5S*)-3-[4-(cyclopentyloxy)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.97276735
• LogD (pH = 7.4): 0.60436594
• Log P: 3.1458309
• 摩尔折射率: 90.0539 cm^3
• 极化性: 35.833366 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.39
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4