N-[(3R,4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 840315
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(c2cc(ncn2)COC)C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C(C)C
• Canonical SMILES: COCc1ncnc(c1)N1C[C@@H]([C@H](C1)NC(=O)C1CCC1)C(C)C
• InChI: InChI=1S/C18H28N4O2/c1-12(2)15-8-22(17-7-14(10-24-3)19-11-20-17)9-16(15)21-18(23)13-5-4-6-13/h7,11-13,15-16H,4-6,8-10H2,1-3H3,(H,21,23)/t15-,16+/m1/s1
• InChIKey: JEKIGEORUZFYOG-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]cyclobutanecarboxamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[6-(methoxymethyl)-4-pyrimidinyl]-3-pyrrolidinyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.262239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.10261
• LogD (pH = 7.4): 2.1146703
• Log P: 2.1148264
• 摩尔折射率: 94.0357 cm^3
• 极化性: 35.90446 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.09
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6