1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 523376
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C(=O)CCc2ncccc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C24H31N3O/c28-24(14-12-22-10-4-5-15-25-22)27-18-21-11-13-23(27)19-26(17-21)16-6-9-20-7-2-1-3-8-20/h1-5,7-8,10,15,21,23H,6,9,11-14,16-19H2/t21-,23+/m0/s1
• InChIKey: LBLHSQMURCIQSJ-JTHBVZDNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: (1S*,5R*)-3-(3-phenylpropyl)-6-(3-pyridin-2-ylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.04249578
• LogD (pH = 7.4): 1.5742908
• Log P: 3.2271245
• 摩尔折射率: 112.8416 cm^3
• 极化性: 44.1877 Å^3

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.78