(3S,4S)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 514630
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1cc2c(OC(C2)(C)C)cc1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C24H32N4O2/c1-24(2)14-19-13-18(6-7-22(19)30-24)15-26-16-20(21(29)17-26)27-9-11-28(12-10-27)23-5-3-4-8-25-23/h3-8,13,20-21,29H,9-12,14-17H2,1-2H3/t20-,21-/m0/s1
• InChIKey: OEQAGNRBPOVZKH-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184815
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32643223
• LogD (pH = 7.4): 1.7862884
• Log P: 2.8855882
• 摩尔折射率: 119.8185 cm^3
• 极化性: 46.18639 Å^3
• 极化表面积: 52.07 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: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.71
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 4