2-{[3-({[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}carbamoyl)phenyl]amino}acetic acid

• ChemBase编号: 595621
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(=O)(NCC1CN(CC1)CCCOC)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1cccc(c1)NCC(=O)O
• InChI: InChI=1S/C18H27N3O4/c1-25-9-3-7-21-8-6-14(13-21)11-20-18(24)15-4-2-5-16(10-15)19-12-17(22)23/h2,4-5,10,14,19H,3,6-9,11-13H2,1H3,(H,20,24)(H,22,23)
• InChIKey: PRUKVCOVORDGQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-({[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}carbamoyl)phenyl]amino}acetic acid
• IUPAC传统名: {[3-({[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}carbamoyl)phenyl]amino}acetic acid
• 别名: ({3-[({[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}amino)carbonyl]phenyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 2.0680757
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.696757
• LogD (pH = 7.4): -2.6388144
• Log P: -2.6372504
• 摩尔折射率: 97.7897 cm^3
• 极化性: 36.589867 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.73
• LOG S: -1.58
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 10