(1R,5R)-N-(2-methylphenyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 381385
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C(=O)Nc2c(C)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C18H27N3O/c1-3-10-20-11-15-8-9-16(20)13-21(12-15)18(22)19-17-7-5-4-6-14(17)2/h4-7,15-16H,3,8-13H2,1-2H3,(H,19,22)/t15-,16-/m1/s1
• InChIKey: RDJSFZZKIOMBAT-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-(2-methylphenyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N-(2-methylphenyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N-(2-methylphenyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.597199
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.09440036
• LogD (pH = 7.4): 1.4708669
• Log P: 3.1347203
• 摩尔折射率: 91.5764 cm^3
• 极化性: 34.75531 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.07
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3