3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 418404
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(nc(cc(n1)C)NC)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: CNc1cc(C)nc(n1)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C18H29N5O3/c1-13-11-16(19-2)21-18(20-13)23-6-5-15(22-7-9-26-10-8-22)14(12-23)3-4-17(24)25/h11,14-15H,3-10,12H2,1-2H3,(H,24,25)(H,19,20,21)/t14-,15+/m1/s1
• InChIKey: UCGZPGSOHGHRRK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.562346
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.1415477
• LogD (pH = 7.4): -1.7275028
• Log P: -1.7314014
• 摩尔折射率: 102.0051 cm^3
• 极化性: 37.834003 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.14
• LOG S: -5.75
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6