(3S,4R)-4-(pyridin-4-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 847310
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C16H15N5O2/c22-16(23)13-8-21(7-12(13)10-1-4-17-5-2-10)15-11-3-6-18-14(11)19-9-20-15/h1-6,9,12-13H,7-8H2,(H,22,23)(H,18,19,20)/t12-,13+/m0/s1
• InChIKey: FTDBLTGNZDVADO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(pyridin-4-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(pyridin-4-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-pyridin-4-yl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8640914
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9814469
• LogD (pH = 7.4): -1.2716248
• Log P: -0.92875737
• 摩尔折射率: 84.5401 cm^3
• 极化性: 31.91988 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -0.12
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3