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

• ChemBase编号: 659386
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cscc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccsc1
• InChI: InChI=1S/C15H22N2O2S/c1-19-6-5-17-14-3-2-13(15(17)18)9-16(10-14)8-12-4-7-20-11-12/h4,7,11,13-14H,2-3,5-6,8-10H2,1H3/t13-,14+/m0/s1
• InChIKey: VXAIRVJKKIBJLU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(thiophen-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(thiophen-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-(3-thienylmethyl)-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): -1.6644143
• LogD (pH = 7.4): 0.02004011
• Log P: 1.4057788
• 摩尔折射率: 80.2947 cm^3
• 极化性: 31.215614 Å^3
• 极化表面积: 32.78 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: 1.26
• LOG S: -2.42
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5