N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 500759
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(c1[nH]ccc1)NCC1CN(Cc2cc(c(cc2)OC)O)CC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCC(C1)CNC(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H23N3O3/c1-24-17-5-4-13(9-16(17)22)11-21-8-6-14(12-21)10-20-18(23)15-3-2-7-19-15/h2-5,7,9,14,19,22H,6,8,10-12H2,1H3,(H,20,23)
• InChIKey: SKDMZUDULLLTDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• 别名: N-{[1-(3-hydroxy-4-methoxybenzyl)pyrrolidin-3-yl]methyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.86376
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1852497
• LogD (pH = 7.4): 0.58570457
• Log P: 1.2802944
• 摩尔折射率: 93.2954 cm^3
• 极化性: 35.439278 Å^3
• 极化表面积: 77.59 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: 4
• 质子供体: 3
• Log P: 1.13
• LOG S: -2.57
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 6