(1R,5S)-6-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 701371
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C[C@@H]2CC[C@H]1CNC2)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: N1C[C@H]2CC[C@@H](C1)N(C2)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C20H25N3O/c1-2-10-22-18(3-1)15-24-20-8-5-16(6-9-20)13-23-14-17-4-7-19(23)12-21-11-17/h1-3,5-6,8-10,17,19,21H,4,7,11-15H2/t17-,19+/m1/s1
• InChIKey: LPGYBLUSWVXXSO-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5S)-6-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5S*)-6-[4-(pyridin-2-ylmethoxy)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4894514
• LogD (pH = 7.4): -0.50822306
• Log P: 2.3794017
• 摩尔折射率: 95.5742 cm^3
• 极化性: 37.885796 Å^3
• 极化表面积: 37.39 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -1.12
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5