6-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 692949
• 分子式: C13H19N3O4
• 平均质量: 281.30766
• 单一同位素质量: 281.1375561
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C13H19N3O4/c1-14-10(7-11(17)15(2)13(14)19)12(18)16-6-4-5-9(16)8-20-3/h7,9H,4-6,8H2,1-3H3/t9-/m0/s1
• InChIKey: MARUUJMCHACERL-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.72131413
• LogD (pH = 7.4): -0.72131383
• Log P: -0.72131383
• 摩尔折射率: 72.9383 cm^3
• 极化性: 27.402323 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.46
• LOG S: -2.17
• 极化表面积: 73.54 Å^2
• 可自由旋转的化学键: 3