[(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 428180
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCOCC2)nc(cc(n1)C)C1CCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C19H30N4O2/c1-14-9-18(15-3-2-4-15)21-19(20-14)23-11-16(17(12-23)13-24)10-22-5-7-25-8-6-22/h9,15-17,24H,2-8,10-13H2,1H3/t16-,17-/m1/s1
• InChIKey: CWEMIEWTHFQURL-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(4-cyclobutyl-6-methyl-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): -0.45479092
• LogD (pH = 7.4): 0.99261785
• Log P: 1.159416
• 摩尔折射率: 99.2254 cm^3
• 极化性: 37.80294 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: 1.49
• LOG S: -1.99
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5