2-{3-[(3-carbamoylphenyl)methyl]pyrrolidin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 771692
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: OC(=O)c1cc2CCCc2nc1N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C21H23N3O3/c22-19(25)16-5-1-3-13(10-16)9-14-7-8-24(12-14)20-17(21(26)27)11-15-4-2-6-18(15)23-20/h1,3,5,10-11,14H,2,4,6-9,12H2,(H2,22,25)(H,26,27)
• InChIKey: SXGPJLXLAWVRMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3-carbamoylphenyl)methyl]pyrrolidin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{3-[(3-carbamoylphenyl)methyl]pyrrolidin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-{3-[3-(aminocarbonyl)benzyl]pyrrolidin-1-yl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• 极化性: 38.381046 Å^3
• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 2.6691196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0610144
• LogD (pH = 7.4): 0.7235401
• Log P: 1.066388
• 摩尔折射率: 104.1438 cm^3

Provided by Chembridge

• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.87