(1S,5R)-6-[(5-ethylpyridin-2-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 561724
• 分子式: C16H25N3
• 平均质量: 259.3898
• 单一同位素质量: 259.20484782
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C16H25N3/c1-3-13-4-6-15(17-8-13)11-19-10-14-5-7-16(19)12-18(2)9-14/h4,6,8,14,16H,3,5,7,9-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: AGUNCWBTAWCELA-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-ethylpyridin-2-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-ethylpyridin-2-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-ethylpyridin-2-yl)methyl]-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): -1.525235
• LogD (pH = 7.4): -0.0057462226
• Log P: 2.153638
• 摩尔折射率: 79.4353 cm^3
• 极化性: 31.229656 Å^3
• 极化表面积: 19.37 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: 1.59
• LOG S: -0.14
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3