(1S,5R)-6-(cyclopropylmethyl)-3-(4-phenylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 416950
• 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)CCCc3ccccc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H28N2O2/c24-20(8-4-7-16-5-2-1-3-6-16)22-14-18-11-12-19(15-22)23(21(18)25)13-17-9-10-17/h1-3,5-6,17-19H,4,7-15H2/t18-,19+/m0/s1
• InChIKey: DKHVNYBUAPEZOT-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(4-phenylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(4-phenylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(4-phenylbutanoyl)-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): 2.6787872
• LogD (pH = 7.4): 2.678788
• Log P: 2.678788
• 摩尔折射率: 97.6699 cm^3
• 极化性: 38.180897 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.21
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6