2-(4-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}morpholin-3-yl)acetic acid

• ChemBase编号: 705821
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(ncc(CN2C(CC(=O)O)COCC2)cn1)N1CCCC1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C15H22N4O3/c20-14(21)7-13-11-22-6-5-19(13)10-12-8-16-15(17-9-12)18-3-1-2-4-18/h8-9,13H,1-7,10-11H2,(H,20,21)
• InChIKey: QQERTBSYZDUDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}morpholin-3-yl)acetic acid
• 别名: (4-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-3-morpholinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.8262358
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8407354
• LogD (pH = 7.4): -2.5384216
• Log P: -1.8105001
• 摩尔折射率: 82.7093 cm^3
• 极化性: 31.255442 Å^3
• 极化表面积: 78.79 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: 1
• Log P: 0.21
• LOG S: -3.68
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5