3-hydroxy-N-[(1-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}pyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 492011
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(cc(cc1)CN1CC(CNC(=O)c2cc(O)ccc2)CC1)C(C)C
• Canonical SMILES: Oc1cccc(c1)C(=O)NCC1CCN(C1)Cc1ccn(c1)C(C)C
• InChI: InChI=1S/C20H27N3O2/c1-15(2)23-9-7-17(14-23)13-22-8-6-16(12-22)11-21-20(25)18-4-3-5-19(24)10-18/h3-5,7,9-10,14-16,24H,6,8,11-13H2,1-2H3,(H,21,25)
• InChIKey: GZHQKOQDFCOHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-[(1-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}pyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-hydroxy-N-({1-[(1-isopropylpyrrol-3-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-hydroxy-N-({1-[(1-isopropyl-1H-pyrrol-3-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.123442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.46013883
• LogD (pH = 7.4): 1.198769
• Log P: 2.033846
• 摩尔折射率: 101.0188 cm^3
• 极化性: 38.352448 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.02
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6