3-amino-1-{[2,5-dimethyl-1-(4-methylpyridin-2-yl)-1H-pyrrol-3-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 694007
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(c(cc(c1C)CN1CC(C(=O)O)(CC1)N)C)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)n1c(C)cc(c1C)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C18H24N4O2/c1-12-4-6-20-16(8-12)22-13(2)9-15(14(22)3)10-21-7-5-18(19,11-21)17(23)24/h4,6,8-9H,5,7,10-11,19H2,1-3H3,(H,23,24)
• InChIKey: KDTKQVGNCDFORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[2,5-dimethyl-1-(4-methylpyridin-2-yl)-1H-pyrrol-3-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[2,5-dimethyl-1-(4-methylpyridin-2-yl)pyrrol-3-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-{[2,5-dimethyl-1-(4-methylpyridin-2-yl)-1H-pyrrol-3-yl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -5.13

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 1.6441363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.799698
• LogD (pH = 7.4): -0.49836296
• Log P: -0.5036079
• 摩尔折射率: 104.4911 cm^3
• 极化性: 35.910553 Å^3
• 极化表面积: 84.38 Å^2