(1R,5R)-6-benzyl-N-(4-ethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 626127
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C(=O)Nc2ccc(cc2)CC)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-2-18-8-11-21(12-9-18)24-23(27)26-16-20-10-13-22(17-26)25(15-20)14-19-6-4-3-5-7-19/h3-9,11-12,20,22H,2,10,13-17H2,1H3,(H,24,27)/t20-,22-/m1/s1
• InChIKey: IPJNMXLUPQWJTO-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-N-(4-ethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-benzyl-N-(4-ethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-benzyl-N-(4-ethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.752516
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5050431
• LogD (pH = 7.4): 3.2460036
• Log P: 4.424432
• 摩尔折射率: 111.5174 cm^3
• 极化性: 42.523525 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.33
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4