[(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 605988
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(CCOC)C)nc(cc(n1)C)C1CCC1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc(C)cc(n1)C1CCC1)C
• InChI: InChI=1S/C19H32N4O2/c1-14-9-18(15-5-4-6-15)21-19(20-14)23-11-16(17(12-23)13-24)10-22(2)7-8-25-3/h9,15-17,24H,4-8,10-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: RIXRPSFMNPWDMB-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(4-cyclobutyl-6-methyl-2-pyrimidinyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-3-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.417328
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9459354
• LogD (pH = 7.4): -0.31281722
• Log P: 1.330941
• 摩尔折射率: 101.1944 cm^3
• 极化性: 38.52789 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.64
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8