(1S,5R)-3-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 355732
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: c1ccc(nc1)CN1C[C@H]2CC[C@@H]1CN(C2)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C19H28N4/c1-2-6-21-15(3-1)11-23-10-14-4-5-16(23)12-22(9-14)13-19-17-7-20-8-18(17)19/h1-3,6,14,16-20H,4-5,7-13H2/t14-,16+,17-,18+,19+/m0/s1
• InChIKey: DKBUTDVQDZGWTO-IKLKHMQRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-6-(2-pyridinylmethyl)-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): -5.9312353
• LogD (pH = 7.4): -3.9686217
• Log P: 0.67708915
• 摩尔折射率: 92.7065 cm^3
• 极化性: 36.89435 Å^3
• 极化表面积: 31.4 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: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: 0.51
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 4