[(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 676390
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(c2cc(C3CC3)ncn2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C17H26N4O2/c22-11-15-10-21(9-14(15)8-20-3-5-23-6-4-20)17-7-16(13-1-2-13)18-12-19-17/h7,12-15,22H,1-6,8-11H2/t14-,15-/m1/s1
• InChIKey: NORQUQUPUABUDC-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(6-cyclopropyl-4-pyrimidinyl)-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4407483
• LogD (pH = 7.4): 0.2958316
• Log P: 0.49914867
• 摩尔折射率: 90.4004 cm^3
• 极化性: 34.1991 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -0.2
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5