N-[(3R,4S)-4-cyclopropyl-1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 766211
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C1CC1)Cc1nc(nc(c1)O)C
• Canonical SMILES: O=C(C1CCC1)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H26N4O2/c1-11-19-14(7-17(23)20-11)8-22-9-15(12-5-6-12)16(10-22)21-18(24)13-3-2-4-13/h7,12-13,15-16H,2-6,8-10H2,1H3,(H,21,24)(H,19,20,23)/t15-,16+/m1/s1
• InChIKey: CNKKIDZQQPZFHO-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]cyclobutanecarboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-pyrrolidinyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.959692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.802856
• LogD (pH = 7.4): 1.8462524
• Log P: 1.9060311
• 摩尔折射率: 91.3858 cm^3
• 极化性: 35.408527 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.38
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5