(1R,5R)-3-(4-methylpyridine-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 588320
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)c2c(ccnc2)C)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccc1C
• InChI: InChI=1S/C17H25N3O/c1-3-8-19-10-14-4-5-15(19)12-20(11-14)17(21)16-9-18-7-6-13(16)2/h6-7,9,14-15H,3-5,8,10-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: HUFWMOCMTUBAFL-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(4-methylpyridine-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(4-methylpyridine-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(4-methyl-3-pyridinyl)carbonyl]-6-propyl-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): -1.2520537
• LogD (pH = 7.4): 0.44810468
• Log P: 1.8635232
• 摩尔折射率: 84.9582 cm^3
• 极化性: 32.510735 Å^3
• 极化表面积: 36.44 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: 1.5
• LOG S: -2.58
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3