2-{3-[(3-carbamoylphenyl)methyl]pyrrolidin-1-yl}acetic acid

• ChemBase编号: 531395
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: N1(CC(=O)O)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: OC(=O)CN1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C14H18N2O3/c15-14(19)12-3-1-2-10(7-12)6-11-4-5-16(8-11)9-13(17)18/h1-3,7,11H,4-6,8-9H2,(H2,15,19)(H,17,18)
• InChIKey: JHQOWMVGKDMUDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3-carbamoylphenyl)methyl]pyrrolidin-1-yl}acetic acid
• IUPAC传统名: {3-[(3-carbamoylphenyl)methyl]pyrrolidin-1-yl}acetic acid
• 别名: {3-[3-(aminocarbonyl)benzyl]-1-pyrrolidinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.5073819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.862757
• LogD (pH = 7.4): -1.8632957
• Log P: -1.8627477
• 摩尔折射率: 71.8597 cm^3
• 极化性: 27.302643 Å^3
• 极化表面积: 83.63 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: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -4.0
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 5