3-amino-1-{[3-methoxy-4-(pyrrolidin-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 728454
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C1(C(=O)O)(CN(Cc2cc(c(N3CCCC3)cc2)OC)CC1)N
• Canonical SMILES: COc1cc(ccc1N1CCCC1)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C17H25N3O3/c1-23-15-10-13(4-5-14(15)20-7-2-3-8-20)11-19-9-6-17(18,12-19)16(21)22/h4-5,10H,2-3,6-9,11-12,18H2,1H3,(H,21,22)
• InChIKey: URDDVXHCNMNPGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[3-methoxy-4-(pyrrolidin-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[3-methoxy-4-(pyrrolidin-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-(3-methoxy-4-pyrrolidin-1-ylbenzyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.53160053
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4263679
• LogD (pH = 7.4): -1.2743635
• Log P: -1.274131
• 摩尔折射率: 89.6743 cm^3
• 极化性: 34.510517 Å^3
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -4.61
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 5