N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 697385
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N[C@@H]1[C@H](CN(C1)CCCO)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cn(C)c(=O)[nH]c1=O)CCCO
• InChI: InChI=1S/C16H26N4O4/c1-3-5-11-8-20(6-4-7-21)10-13(11)17-14(22)12-9-19(2)16(24)18-15(12)23/h9,11,13,21H,3-8,10H2,1-2H3,(H,17,22)(H,18,23,24)/t11-,13-/m0/s1
• InChIKey: ZNMDNTZQUTTWFP-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1-methyl-2,4-dioxo-3H-pyrimidine-5-carboxamide
• 别名: N-[(3R*,4S*)-1-(3-hydroxypropyl)-4-propyl-3-pyrrolidinyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.217302
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.0371304
• LogD (pH = 7.4): -2.3888023
• Log P: -1.4589719
• 摩尔折射率: 89.021 cm^3
• 极化性: 34.345055 Å^3
• 极化表面积: 101.98 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: 3
• Log P: -1.48
• LOG S: -1.71
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 7