2-[(5-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetic acid

• ChemBase编号: 722979
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(ncc(CN2CC([C@](CC2)(O)C)(C)C)cn1)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1ncc(cn1)CN1CC[C@](C(C1)(C)C)(C)O)C
• InChI: InChI=1S/C16H26N4O3/c1-15(2)11-20(6-5-16(15,3)23)9-12-7-17-14(18-8-12)19(4)10-13(21)22/h7-8,23H,5-6,9-11H2,1-4H3,(H,21,22)/t16-/m0/s1
• InChIKey: GIEWCBBGJWBJMQ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetic acid
• IUPAC传统名: [(5-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetic acid
• 别名: N-(5-{[(4S)-4-hydroxy-3,3,4-trimethyl-1-piperidinyl]methyl}-2-pyrimidinyl)-N-methylglycine

理论计算性质

JChem

• Acid pKa: 3.0542667
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9040234
• LogD (pH = 7.4): -2.000956
• Log P: -1.9057971
• 摩尔折射率: 88.846 cm^3
• 极化性: 33.734962 Å^3
• 极化表面积: 89.79 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: 2
• Log P: 0.97
• LOG S: -4.45
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 5