(1S,5R)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 330639
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CC3CCCC3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)CC1CCCC1
• InChI: InChI=1S/C21H28N2O2/c24-20(12-16-6-4-5-7-16)22-14-18-10-11-19(15-22)23(21(18)25)13-17-8-2-1-3-9-17/h1-3,8-9,16,18-19H,4-7,10-15H2/t18-,19+/m0/s1
• InChIKey: SGIDFARYGYRADO-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7567403
• LogD (pH = 7.4): 2.7567418
• Log P: 2.7567418
• 摩尔折射率: 97.5929 cm^3
• 极化性: 38.178646 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.17
• LOG S: -4.39
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4