(3S,4S)-1-[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 371012
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1c(nc(cc1N1C[C@H]([C@@H](C1)C(C)C)C(=O)O)C)N1CCOCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCOCC1)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-11(2)13-9-21(10-14(13)16(22)23)15-8-12(3)18-17(19-15)20-4-6-24-7-5-20/h8,11,13-14H,4-7,9-10H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: UJHCIFMQCKULFA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[6-methyl-2-(4-morpholinyl)-4-pyrimidinyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.043827
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.1885009
• LogD (pH = 7.4): -0.017293174
• Log P: 0.17536594
• 摩尔折射率: 92.7531 cm^3
• 极化性: 34.470886 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.16
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4