[(3R,4R)-1-(4-methylpyrimidine-5-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 342101
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)c2c(ncnc2)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cncnc1C
• InChI: InChI=1S/C16H24N4O3/c1-12-15(6-17-11-18-12)16(22)20-8-13(14(9-20)10-21)7-19-2-4-23-5-3-19/h6,11,13-14,21H,2-5,7-10H2,1H3/t13-,14-/m1/s1
• InChIKey: IIGHLQAKPHREJX-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-methylpyrimidine-5-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-methylpyrimidine-5-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(4-methyl-5-pyrimidinyl)carbonyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.267281
• LogD (pH = 7.4): -1.8536115
• Log P: -1.6851566
• 摩尔折射率: 87.1309 cm^3
• 极化性: 32.982605 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: 6
• 质子供体: 1
• Log P: -2.55
• LOG S: -0.67
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4