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

• ChemBase编号: 456270
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(c2nc(C3CCCC3)ccn2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C19H30N4O2/c24-14-17-13-23(12-16(17)11-22-7-9-25-10-8-22)19-20-6-5-18(21-19)15-3-1-2-4-15/h5-6,15-17,24H,1-4,7-14H2/t16-,17-/m1/s1
• InChIKey: DAXODPFRAQKWNN-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10414454
• LogD (pH = 7.4): 1.3077967
• Log P: 1.4726145
• 摩尔折射率: 99.2349 cm^3
• 极化性: 37.879993 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: 1.59
• LOG S: -2.08
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5