[(3R,4R)-1-(5-chloro-2-methylpyrimidine-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 619265
• 分子式: C16H23ClN4O3
• 平均质量: 354.83182
• 单一同位素质量: 354.1458683
• SMILES: N1(C(=O)c2nc(ncc2Cl)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1nc(C)ncc1Cl
• InChI: InChI=1S/C16H23ClN4O3/c1-11-18-6-14(17)15(19-11)16(23)21-8-12(13(9-21)10-22)7-20-2-4-24-5-3-20/h6,12-13,22H,2-5,7-10H2,1H3/t12-,13-/m1/s1
• InChIKey: BRBIMMYQWLNWNW-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-chloro-2-methylpyrimidine-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-chloro-2-methylpyrimidine-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(5-chloro-2-methyl-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): -1.9755014
• LogD (pH = 7.4): -0.5865722
• Log P: -0.43055516
• 摩尔折射率: 91.5966 cm^3
• 极化性: 34.951473 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: -0.8
• LOG S: -2.41
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4