6-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 735683
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCC2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H24N4O4/c21-10-12-9-20(8-11(12)7-19-4-2-1-3-5-19)15(23)13-6-14(22)18-16(24)17-13/h6,11-12,21H,1-5,7-10H2,(H2,17,18,22,24)/t11-,12-/m1/s1
• InChIKey: NGSIVOSDEMPVSQ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[(3R*,4R*)-3-(hydroxymethyl)-4-(1-piperidinylmethyl)-1-pyrrolidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.46572
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.0233555
• LogD (pH = 7.4): -3.6411848
• Log P: -2.5871499
• 摩尔折射率: 88.903 cm^3
• 极化性: 33.632076 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.38
• LOG S: -1.78
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 4