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

• ChemBase编号: 842612
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: n1c(nc(cc1N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O)C)N1CCCC1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C21H33N5O3/c1-16-14-19(23-21(22-16)25-7-2-3-8-25)26-9-6-18(24-10-12-29-13-11-24)17(15-26)4-5-20(27)28/h14,17-18H,2-13,15H2,1H3,(H,27,28)/t17-,18+/m1/s1
• InChIKey: BYSHVKWIBBJFMJ-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6018283
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.1645708
• LogD (pH = 7.4): -0.76382494
• Log P: -0.76669055
• 摩尔折射率: 113.7809 cm^3
• 极化性: 42.618023 Å^3
• 极化表面积: 82.03 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: 1
• Log P: 1.99
• LOG S: -5.91
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6