N-[(3R,4S)-4-cyclopropyl-1-[6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 434265
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: N1(c2cc(ncn2)COC)C[C@@H]([C@H](C1)NC(=O)CSC)C1CC1
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1ncnc(c1)COC
• InChI: InChI=1S/C16H24N4O2S/c1-22-8-12-5-15(18-10-17-12)20-6-13(11-3-4-11)14(7-20)19-16(21)9-23-2/h5,10-11,13-14H,3-4,6-9H2,1-2H3,(H,19,21)/t13-,14+/m1/s1
• InChIKey: SHMBBZFNEIXKBT-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.996198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0280942
• LogD (pH = 7.4): 1.0401542
• Log P: 1.0403101
• 摩尔折射率: 92.7135 cm^3
• 极化性: 35.29812 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.44
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7