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

• ChemBase编号: 665089
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCOCC)C1)C1CC1)Cc1nc(nc(c1)O)C
• Canonical SMILES: CCOCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H28N4O3/c1-3-25-7-6-17(23)21-16-11-22(10-15(16)13-4-5-13)9-14-8-18(24)20-12(2)19-14/h8,13,15-16H,3-7,9-11H2,1-2H3,(H,21,23)(H,19,20,24)/t15-,16+/m1/s1
• InChIKey: MXQWUDDPQMIEFR-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]-3-ethoxypropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]-3-ethoxypropanamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-pyrrolidinyl}-3-ethoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.959716
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.055597756
• LogD (pH = 7.4): 1.0168866
• Log P: 1.0815893
• 摩尔折射率: 95.287 cm^3
• 极化性: 36.84314 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.18
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 8