(1S,5R)-6-propyl-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 729060
• 分子式: C16H25N3
• 平均质量: 259.3898
• 单一同位素质量: 259.20484782
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCC)Cc1ccncc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C16H25N3/c1-2-9-19-12-15-3-4-16(19)13-18(11-15)10-14-5-7-17-8-6-14/h5-8,15-16H,2-4,9-13H2,1H3/t15-,16+/m0/s1
• InChIKey: ZWAVLOOQRQJEGA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-propyl-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-propyl-3-(4-pyridinylmethyl)-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): -1.8699647
• LogD (pH = 7.4): 0.2955159
• Log P: 1.9935062
• 摩尔折射率: 79.5879 cm^3
• 极化性: 31.30861 Å^3
• 极化表面积: 19.37 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: 0
• Log P: 1.66
• LOG S: -0.2
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4