5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 825638
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC(N2C[C@H](O[C@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C17H26N4O3/c1-11-9-21(10-12(2)24-11)14-4-6-20(7-5-14)17(23)15-8-18-13(3)19-16(15)22/h8,11-12,14H,4-7,9-10H2,1-3H3,(H,18,19,22)/t11-,12+
• InChIKey: PUCFXARLBZQTER-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.057049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.153338
• LogD (pH = 7.4): -1.3933733
• Log P: -0.9351532
• 摩尔折射率: 90.4028 cm^3
• 极化性: 35.008343 Å^3
• 极化表面积: 74.24 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: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.32
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2