(3R,4R)-4-ethyl-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]piperidine-3,4-diol

• ChemBase编号: 823967
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: N1(C(=O)c2cnc(nc2)N2CCOCC2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C16H24N4O4/c1-2-16(23)3-4-20(11-13(16)21)14(22)12-9-17-15(18-10-12)19-5-7-24-8-6-19/h9-10,13,21,23H,2-8,11H2,1H3/t13-,16-/m1/s1
• InChIKey: IGPNMLZKMKSLRG-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(2-morpholin-4-ylpyrimidin-5-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381536
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6531285
• LogD (pH = 7.4): -0.6530798
• Log P: -0.65307873
• 摩尔折射率: 89.0268 cm^3
• 极化性: 33.348507 Å^3
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.28
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 3