3-({2-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]acetamido}methyl)-4-methylbenzoic acid

• ChemBase编号: 443403
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)CC(=O)NCc1cc(C(=O)O)ccc1C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)CC(=O)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C20H31N3O3/c1-5-6-16-11-23(12-18(16)22(3)4)13-19(24)21-10-17-9-15(20(25)26)8-7-14(17)2/h7-9,16,18H,5-6,10-13H2,1-4H3,(H,21,24)(H,25,26)/t16-,18-/m1/s1
• InChIKey: DRKISNUUDFDTEX-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• IUPAC传统名: 3-({2-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• 别名: 3-[({[(3S*,4R*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]acetyl}amino)methyl]-4-methylbenzoic acid

理论计算性质

JChem

• Acid pKa: 3.9981487
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49339163
• LogD (pH = 7.4): -0.4181367
• Log P: -0.41777515
• 摩尔折射率: 103.9057 cm^3
• 极化性: 40.04404 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.18
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8