5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 761735
• 分子式: C16H26N4O5
• 平均质量: 354.40144
• 单一同位素质量: 354.19031995
• SMILES: c1(c(=O)[nH]c(=O)n(c1)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)c1cn(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C16H26N4O5/c1-18(4-5-25-3)6-11-7-20(8-12(11)10-21)15(23)13-9-19(2)16(24)17-14(13)22/h9,11-12,21H,4-8,10H2,1-3H3,(H,17,22,24)/t11-,12-/m1/s1
• InChIKey: HAMQKNGGODDZFA-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.259014
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.5640965
• LogD (pH = 7.4): -3.9528596
• Log P: -2.9743433
• 摩尔折射率: 91.4702 cm^3
• 极化性: 35.08114 Å^3
• 极化表面积: 102.42 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: 2
• Log P: -3.96
• LOG S: 0.29
• 极化表面积: 107.87 Å^2
• 可自由旋转的化学键: 7