2-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 700712
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(CCOC)C)c(cc2c(n1)CCC2)C(=O)O
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc2CCCc2cc1C(=O)O)C
• InChI: InChI=1S/C19H29N3O4/c1-21(6-7-26-2)9-14-10-22(11-15(14)12-23)18-16(19(24)25)8-13-4-3-5-17(13)20-18/h8,14-15,23H,3-7,9-12H2,1-2H3,(H,24,25)/t14-,15-/m1/s1
• InChIKey: OMSDTXLWGGXMLS-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6670184
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2689443
• LogD (pH = 7.4): -1.9449872
• Log P: -1.803534
• 摩尔折射率: 101.2711 cm^3
• 极化性: 38.097492 Å^3
• 极化表面积: 86.13 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: 6
• 质子供体: 2
• Log P: -0.67
• LOG S: -1.28
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 8