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

• ChemBase编号: 583883
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: N1(C(=O)c2nc(ccc2)C)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C15H21N3O/c1-11-4-3-5-14(16-11)15(19)18-9-12-6-7-13(18)10-17(2)8-12/h3-5,12-13H,6-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: LXAUTBYNWWEAEE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-(6-methylpyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-(6-methylpyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[(6-methyl-2-pyridinyl)carbonyl]-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): -1.64202
• LogD (pH = 7.4): 0.13214198
• Log P: 0.98799205
• 摩尔折射率: 74.8639 cm^3
• 极化性: 28.833 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.71
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1