3-amino-1-{[3-(morpholin-4-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 525824
• 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(CN3CCOCC3)ccc2)CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H25N3O3/c18-17(16(21)22)4-5-20(13-17)12-15-3-1-2-14(10-15)11-19-6-8-23-9-7-19/h1-3,10H,4-9,11-13,18H2,(H,21,22)
• InChIKey: NPPBSOUVTZUJRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[3-(morpholin-4-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[3-(morpholin-4-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[3-(morpholin-4-ylmethyl)benzyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5929202
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3830519
• LogD (pH = 7.4): -2.067011
• Log P: -2.0125709
• 摩尔折射率: 88.8587 cm^3
• 极化性: 34.904873 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: 6
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.54
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 5