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

• ChemBase编号: 339609
• 分子式: C16H24N4O5
• 平均质量: 352.38556
• 单一同位素质量: 352.17466989
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H24N4O5/c21-10-13-9-20(8-12(13)7-19-1-3-25-4-2-19)14(22)5-11-6-17-16(24)18-15(11)23/h6,12-13,21H,1-5,7-10H2,(H2,17,18,23,24)/t12-,13-/m1/s1
• InChIKey: ODWGBTMGHNAHPQ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(3R*,4R*)-3-(hydroxymethyl)-4-(4-morpholinylmethyl)-1-pyrrolidinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.674791
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.512458
• LogD (pH = 7.4): -3.055096
• Log P: -2.8592587
• 摩尔折射率: 89.1537 cm^3
• 极化性: 34.371857 Å^3
• 极化表面积: 111.21 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: 6
• 质子供体: 3
• Log P: -2.06
• LOG S: -1.32
• 极化表面积: 118.73 Å^2
• 可自由旋转的化学键: 5