N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 515677
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(=O)n(c(cc(n1)C)C)CC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CC(=O)N
• Canonical SMILES: O=C(Cn1c(C)cc(nc1=O)C)N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)N
• InChI: InChI=1S/C17H25N5O3/c1-10-5-11(2)22(17(25)19-10)9-16(24)20-14-7-21(8-15(18)23)6-13(14)12-3-4-12/h5,12-14H,3-4,6-9H2,1-2H3,(H2,18,23)(H,20,24)/t13-,14+/m1/s1
• InChIKey: WVUQQSHYAQOASD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide
• 别名: 2-((3S*,4R*)-3-cyclopropyl-4-{[(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)acetyl]amino}-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.149808
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3794627
• LogD (pH = 7.4): -1.8943186
• Log P: -1.6847934
• 摩尔折射率: 93.3309 cm^3
• 极化性: 35.548206 Å^3
• 极化表面积: 108.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.45
• LOG S: -1.8
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 6