4-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-phenylbutan-1-one

• ChemBase编号: 446979
• 分子式: C24H30N2O
• 平均质量: 362.5078
• 单一同位素质量: 362.23581359
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCC(=O)c1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CCCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C24H30N2O/c27-24(22-10-5-2-6-11-22)12-7-15-25-16-21-13-14-23(19-25)26(18-21)17-20-8-3-1-4-9-20/h1-6,8-11,21,23H,7,12-19H2/t21-,23+/m0/s1
• InChIKey: IBUMYOWFXAPYNJ-JTHBVZDNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-phenylbutan-1-one
• IUPAC传统名: 4-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-phenylbutan-1-one
• 别名: 4-[(1S*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-1-phenylbutan-1-one

理论计算性质

JChem

• Acid pKa: 16.345318
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6213548
• LogD (pH = 7.4): 2.20936
• Log P: 4.0897446
• 摩尔折射率: 111.8283 cm^3
• 极化性: 43.72754 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.95
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7