6-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 692942
• 分子式: C17H28N4O5
• 平均质量: 368.42802
• 单一同位素质量: 368.20597002
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C17H28N4O5/c1-18(5-6-26-4)8-12-9-21(10-13(12)11-22)16(24)14-7-15(23)20(3)17(25)19(14)2/h7,12-13,22H,5-6,8-11H2,1-4H3/t12-,13-/m1/s1
• InChIKey: VIIGDJCCIAZBHU-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl)carbonyl]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.300859
• LogD (pH = 7.4): -3.6793356
• Log P: -2.1326325
• 摩尔折射率: 97.5979 cm^3
• 极化性: 36.908363 Å^3
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.37
• LOG S: -1.17
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 7