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

• ChemBase编号: 624840
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)C2(c3ccccc3)CCCC2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C22H30N2O3/c1-27-14-13-24-19-10-9-17(20(24)25)15-23(16-19)21(26)22(11-5-6-12-22)18-7-3-2-4-8-18/h2-4,7-8,17,19H,5-6,9-16H2,1H3/t17-,19+/m0/s1
• InChIKey: YMBOQVHJWBEJQY-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.486509
• LogD (pH = 7.4): 2.4865098
• Log P: 2.4865098
• 摩尔折射率: 104.0447 cm^3
• 极化性: 40.71495 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.09
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5