5-{2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 627735
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H30N4O4/c1-21-18(26)14(9-20-19(21)27)8-17(25)23-11-15(16(12-23)13-24)10-22-6-4-2-3-5-7-22/h9,15-16,24H,2-8,10-13H2,1H3,(H,20,27)/t15-,16-/m1/s1
• InChIKey: YFUOPAMPOKHNLC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.627606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.559162
• LogD (pH = 7.4): -3.488918
• Log P: -1.4381062
• 摩尔折射率: 101.7189 cm^3
• 极化性: 39.123913 Å^3
• 极化表面积: 93.19 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: 0.61
• LOG S: -2.48
• 极化表面积: 98.64 Å^2
• 可自由旋转的化学键: 5