(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(pyrimidin-2-yl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 535074
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)Nc1ncccn1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)OCCO2)Nc1ncccn1
• InChI: InChI=1S/C19H23N5O3/c1-20-18(25)15-10-14(23-19-21-5-2-6-22-19)12-24(15)11-13-3-4-16-17(9-13)27-8-7-26-16/h2-6,9,14-15H,7-8,10-12H2,1H3,(H,20,25)(H,21,22,23)/t14-,15+/m1/s1
• InChIKey: NIJDEYLFONDNES-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(pyrimidin-2-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-(pyrimidin-2-ylamino)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-(pyrimidin-2-ylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.424421
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.56268287
• LogD (pH = 7.4): 0.45648727
• Log P: 0.5124247
• 摩尔折射率: 101.5666 cm^3
• 极化性: 38.499207 Å^3
• 极化表面积: 88.61 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: 6
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.43
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 5