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

• ChemBase编号: 700699
• 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)CCC)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C21H26N2O4/c1-4-9-23-15-6-5-14(20(23)24)11-22(12-15)21(25)19-13(2)17-8-7-16(26-3)10-18(17)27-19/h7-8,10,14-15H,4-6,9,11-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: HSTOUZAUBSYIIP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(6-methoxy-3-methyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3431127
• LogD (pH = 7.4): 2.343113
• Log P: 2.343113
• 摩尔折射率: 101.9701 cm^3
• 极化性: 39.996223 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: 1.6
• LOG S: -3.27
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4