N-[(3R,4S)-1-(cyclobutylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 513483
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N[C@@H]1[C@H](CN(C1)CC1CCC1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cn(C)c(=O)[nH]c1=O)CC1CCC1)C
• InChI: InChI=1S/C18H28N4O3/c1-11(2)13-9-22(7-12-5-4-6-12)10-15(13)19-16(23)14-8-21(3)18(25)20-17(14)24/h8,11-13,15H,4-7,9-10H2,1-3H3,(H,19,23)(H,20,24,25)/t13-,15+/m1/s1
• InChIKey: CDXNMUXMMAHPHP-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.91475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6594408
• LogD (pH = 7.4): -1.5862601
• Log P: -0.3768801
• 摩尔折射率: 94.3539 cm^3
• 极化性: 36.63832 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.3
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5