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

• ChemBase编号: 429466
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H26N2O3/c1-4-9-23-16-7-6-15(20(23)24)11-22(12-16)21(25)19-14(3)17-10-13(2)5-8-18(17)26-19/h5,8,10,15-16H,4,6-7,9,11-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: POBDDBFJYPNUCU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-6-propyl-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): 3.0142055
• LogD (pH = 7.4): 3.0142057
• Log P: 3.0142057
• 摩尔折射率: 100.5481 cm^3
• 极化性: 39.23808 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.68
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3