(3S,4S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 490822
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C15H24N4O3/c1-9(2)22-13-8-19(7-12(13)20)14(21)11-6-16-15(18(4)5)17-10(11)3/h6,9,12-13,20H,7-8H2,1-5H3/t12-,13-/m0/s1
• InChIKey: SALYWTIXLIXKOQ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-4-isopropoxy-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.770328
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24927536
• LogD (pH = 7.4): 0.25023022
• Log P: 0.2502426
• 摩尔折射率: 84.4348 cm^3
• 极化性: 31.493298 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: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.49
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4