5-{2-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 587226
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H28N4O3/c1-13-19-8-16(18(25)20-13)7-17(24)22-10-14(6-15(11-22)12-23)9-21-4-2-3-5-21/h8,14-15,23H,2-7,9-12H2,1H3,(H,19,20,25)/t14-,15+/m1/s1
• InChIKey: QVMJZIMJOAABHO-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[(3S*,5R*)-3-(hydroxymethyl)-5-(1-pyrrolidinylmethyl)-1-piperidinyl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.068303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.831832
• LogD (pH = 7.4): -3.5594344
• Log P: -2.2465754
• 摩尔折射率: 95.6016 cm^3
• 极化性: 36.772644 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.5
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5