(1S,5R)-3-[2-(3,4-dimethoxyphenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 472870
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3cc(c(cc3)OC)OC)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H28N2O4/c1-4-9-22-16-7-6-15(20(22)24)12-21(13-16)19(23)11-14-5-8-17(25-2)18(10-14)26-3/h5,8,10,15-16H,4,6-7,9,11-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: MUZSWWPIUAPTBK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(3,4-dimethoxyphenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(3,4-dimethoxyphenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3,4-dimethoxyphenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5730609
• LogD (pH = 7.4): 1.5730612
• Log P: 1.5730612
• 摩尔折射率: 98.7249 cm^3
• 极化性: 38.43666 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.49
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6