3-amino-1-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 561048
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: C1(C(=O)O)(CN(Cc2cc3oc(=O)cc(c3cc2)C)CC1)N
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C16H18N2O4/c1-10-6-14(19)22-13-7-11(2-3-12(10)13)8-18-5-4-16(17,9-18)15(20)21/h2-3,6-7H,4-5,8-9,17H2,1H3,(H,20,21)
• InChIKey: MTWQZGQXDPRCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-[(4-methyl-2-oxochromen-7-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1134509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5913469
• LogD (pH = 7.4): -1.486036
• Log P: -1.484024
• 摩尔折射率: 81.0141 cm^3
• 极化性: 31.43796 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.17
• LOG S: -4.47
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3