[(3R,4R)-4-(morpholin-4-ylmethyl)-1-[2-(propan-2-yl)pyrimidine-4-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 841566
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)c2nc(ncc2)C(C)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C18H28N4O3/c1-13(2)17-19-4-3-16(20-17)18(24)22-10-14(15(11-22)12-23)9-21-5-7-25-8-6-21/h3-4,13-15,23H,5-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: DOKZTMZGYYQZOH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-[2-(propan-2-yl)pyrimidine-4-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-isopropylpyrimidine-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(2-isopropyl-4-pyrimidinyl)carbonyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3786145
• LogD (pH = 7.4): 0.027031505
• Log P: 0.19088817
• 摩尔折射率: 95.9932 cm^3
• 极化性: 36.653904 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.26
• LOG S: -1.98
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5