3-(3-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4-methylbenzoic acid

• ChemBase编号: 553748
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: n1(c(cc(c1C)CN1C[C@@H](C[C@H]1CO)N(C)C)C)c1cc(C(=O)O)ccc1C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1cc(n(c1C)c1cc(ccc1C)C(=O)O)C)N(C)C
• InChI: InChI=1S/C22H31N3O3/c1-14-6-7-17(22(27)28)9-21(14)25-15(2)8-18(16(25)3)11-24-12-19(23(4)5)10-20(24)13-26/h6-9,19-20,26H,10-13H2,1-5H3,(H,27,28)/t19-,20+/m1/s1
• InChIKey: XSFXJBISXGCZCF-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4-methylbenzoic acid
• IUPAC传统名: 3-(3-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid
• 别名: 3-(3-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4-methylbenzoic acid

理论计算性质

JChem

• Acid pKa: 4.067774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1757685
• LogD (pH = 7.4): 0.046828356
• Log P: 0.042765632
• 摩尔折射率: 123.4981 cm^3
• 极化性: 43.597008 Å^3
• 极化表面积: 68.94 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: 1.71
• LOG S: -3.47
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 6