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

• ChemBase编号: 588016
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCCC2)C1)C1CC1)Cc1nc(nc(c1)O)C
• Canonical SMILES: O=C(C1CCCC1)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C19H28N4O2/c1-12-20-15(8-18(24)21-12)9-23-10-16(13-6-7-13)17(11-23)22-19(25)14-4-2-3-5-14/h8,13-14,16-17H,2-7,9-11H2,1H3,(H,22,25)(H,20,21,24)/t16-,17+/m1/s1
• InChIKey: LGDGWTNBBLQDCX-SJORKVTESA-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]cyclopentanecarboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]cyclopentanecarboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-pyrrolidinyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.959731
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2230952
• LogD (pH = 7.4): 2.2664917
• Log P: 2.3262703
• 摩尔折射率: 95.9868 cm^3
• 极化性: 37.246464 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: -0.06
• LOG S: -2.97
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5