5-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 483948
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCC2)O)C)c(=O)[nH]cnc1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C15H21N3O3/c1-10-8-18(6-5-15(10,21)11-3-2-4-11)14(20)12-7-16-9-17-13(12)19/h7,9-11,21H,2-6,8H2,1H3,(H,16,17,19)/t10-,15+/m1/s1
• InChIKey: BAJBRNAGUQNGNW-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methyl-1-piperidinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.153494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38392413
• LogD (pH = 7.4): -0.39055386
• Log P: -0.38383225
• 摩尔折射率: 77.1224 cm^3
• 极化性: 29.74224 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.76
• LOG S: -1.99
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2