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

• ChemBase编号: 324812
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)oc2c(c1C)ccc(c2)C
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C21H26N2O4/c1-13-4-7-17-14(2)19(27-18(17)10-13)21(25)22-11-15-5-6-16(12-22)23(20(15)24)8-9-26-3/h4,7,10,15-16H,5-6,8-9,11-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: DARATJHATTWOJW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-6-(2-methoxyethyl)-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): 2.0878997
• LogD (pH = 7.4): 2.0878997
• Log P: 2.0878997
• 摩尔折射率: 102.319 cm^3
• 极化性: 39.93593 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.89
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4