N-[(3S,4R)-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 737310
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)C)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)c1cc(CC(C)C)nc(n1)C
• InChI: InChI=1S/C19H30N4O2/c1-11(2)7-15-8-17(21-13(5)20-15)19(25)23-9-16(12(3)4)18(10-23)22-14(6)24/h8,11-12,16,18H,7,9-10H2,1-6H3,(H,22,24)/t16-,18+/m0/s1
• InChIKey: MJSZAAUOGQRRPK-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(6-isobutyl-2-methyl-4-pyrimidinyl)carbonyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.143436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0167804
• LogD (pH = 7.4): 2.0168397
• Log P: 2.0168405
• 摩尔折射率: 97.7407 cm^3
• 极化性: 37.49624 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.37
• LOG S: -2.9
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5