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

• ChemBase编号: 773169
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C22H26N2O3/c1-13-3-8-18-14(2)20(27-19(18)9-13)22(26)23-11-16-6-7-17(12-23)24(21(16)25)10-15-4-5-15/h3,8-9,15-17H,4-7,10-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: ZVCZZEKTNXUZRW-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-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): 2.915452
• LogD (pH = 7.4): 2.9154525
• Log P: 2.9154525
• 摩尔折射率: 103.2175 cm^3
• 极化性: 40.350697 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: 2.05
• LOG S: -3.62
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3