3-({1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 465776
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C23H27N3O2/c1-15-20-12-19(28-2)6-7-21(20)25-22(15)14-26-9-8-17(13-26)10-16-4-3-5-18(11-16)23(24)27/h3-7,11-12,17,25H,8-10,13-14H2,1-2H3,(H2,24,27)
• InChIKey: CXHXLUHRYNWBBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.605607
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.14419203
• LogD (pH = 7.4): 1.533259
• Log P: 3.488939
• 摩尔折射率: 112.8561 cm^3
• 极化性: 44.03083 Å^3
• 极化表面积: 71.35 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: 3.04
• LOG S: -4.55
• 极化表面积: 71.35 Å^2
• 可自由旋转的化学键: 6