(3S,4R)-1-(carbamoylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 775423
• 分子式: C14H18N2O4
• 平均质量: 278.30372
• 单一同位素质量: 278.12665707
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)CC(=O)N)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)CC(=O)N
• InChI: InChI=1S/C14H18N2O4/c1-20-10-4-2-3-9(5-10)11-6-16(8-13(15)17)7-12(11)14(18)19/h2-5,11-12H,6-8H2,1H3,(H2,15,17)(H,18,19)/t11-,12+/m0/s1
• InChIKey: YDGFPFRCIOWKEQ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(carbamoylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(carbamoylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2-amino-2-oxoethyl)-4-(3-methoxyphenyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2483766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7079868
• LogD (pH = 7.4): -2.871612
• Log P: -2.7104619
• 摩尔折射率: 72.5516 cm^3
• 极化性: 28.294367 Å^3
• 极化表面积: 92.86 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: 0.39
• LOG S: -1.56
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5