(3R)-3,4,4-trimethyl-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 427130
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)c2cnc(nc2)N2CCOCC2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C16H24N4O3/c1-15(2)10-20(11-16(15,3)22)13(21)12-8-17-14(18-9-12)19-4-6-23-7-5-19/h8-9,22H,4-7,10-11H2,1-3H3/t16-/m0/s1
• InChIKey: FZSCVUUCMRNTMK-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3,4,4-trimethyl-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R)-3,4,4-trimethyl-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• 别名: (3R)-3,4,4-trimethyl-1-{[2-(4-morpholinyl)-5-pyrimidinyl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.157426
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4263592
• LogD (pH = 7.4): 0.42640826
• Log P: 0.42640898
• 摩尔折射率: 87.2996 cm^3
• 极化性: 32.683685 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.62
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2