5-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 503099
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1c[nH]c(=O)[nH]c1=O)CC1CC1
• InChI: InChI=1S/C16H23N3O4/c20-10-16(7-11-2-3-11)4-1-5-19(9-16)13(21)6-12-8-17-15(23)18-14(12)22/h8,11,20H,1-7,9-10H2,(H2,17,18,22,23)
• InChIKey: FUKGQVHICVNRBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.673492
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.67003393
• LogD (pH = 7.4): -0.67228603
• Log P: -0.6700049
• 摩尔折射率: 82.9432 cm^3
• 极化性: 32.102783 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: 0.6
• LOG S: -2.06
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5