N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 413545
• 分子式: C17H28N4O4
• 平均质量: 352.42862
• 单一同位素质量: 352.2110554
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)N[C@@H]1[C@H](CN(C1)CCCO)CCC)C
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)CCC)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H28N4O4/c1-4-6-12-10-21(7-5-8-22)11-13(12)18-16(24)14-9-15(23)20(3)17(25)19(14)2/h9,12-13,22H,4-8,10-11H2,1-3H3,(H,18,24)/t12-,13-/m0/s1
• InChIKey: ZAIHFKQEWLJTBB-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[(3R*,4S*)-1-(3-hydroxypropyl)-4-propyl-3-pyrrolidinyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.08727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7388391
• LogD (pH = 7.4): -2.0597515
• Log P: -0.6584139
• 摩尔折射率: 95.1487 cm^3
• 极化性: 36.175816 Å^3
• 极化表面积: 93.19 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: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.17
• 极化表面积: 96.57 Å^2
• 可自由旋转的化学键: 7