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

• ChemBase编号: 695236
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H24N4O4/c21-11-13-9-20(8-12(13)7-18-4-1-2-5-18)15(23)10-19-6-3-14(22)17-16(19)24/h3,6,12-13,21H,1-2,4-5,7-11H2,(H,17,22,24)/t12-,13-/m1/s1
• InChIKey: DGJNSLSMFLFWQQ-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.923863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.4217806
• LogD (pH = 7.4): -4.0916004
• Log P: -2.5967345
• 摩尔折射率: 87.978 cm^3
• 极化性: 33.632076 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: -1.72
• LOG S: -1.49
• 极化表面积: 98.64 Å^2
• 可自由旋转的化学键: 5