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

• ChemBase编号: 575256
• 分子式: C17H28N4O4
• 平均质量: 352.42862
• 单一同位素质量: 352.2110554
• SMILES: c1(ncc(CN2CC([C@](CC2)(O)COC)(C)C)cn1)N(CC(=O)O)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1cnc(nc1)N(CC(=O)O)C
• InChI: InChI=1S/C17H28N4O4/c1-16(2)11-21(6-5-17(16,24)12-25-4)9-13-7-18-15(19-8-13)20(3)10-14(22)23/h7-8,24H,5-6,9-12H2,1-4H3,(H,22,23)/t17-/m1/s1
• InChIKey: PEGJHZCTIBLNPV-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0555027
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.3068383
• LogD (pH = 7.4): -2.4443974
• Log P: -2.308095
• 摩尔折射率: 95.1409 cm^3
• 极化性: 36.29212 Å^3
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.42
• LOG S: -4.2
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 7