1-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 714488
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)CCC1)C1CN(Cc2cc3c(OC(C3)(C)C)cc2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H28N2O2/c1-20(2)12-16-11-15(7-8-18(16)24-20)13-21-9-3-5-17(14-21)22-10-4-6-19(22)23/h7-8,11,17H,3-6,9-10,12-14H2,1-2H3
• InChIKey: FQMATKPSSGXESO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.09035976
• LogD (pH = 7.4): 1.6791577
• Log P: 2.432118
• 摩尔折射率: 95.8273 cm^3
• 极化性: 37.252155 Å^3
• 极化表面积: 32.78 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: 2.68
• LOG S: -3.88
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3