1-(methoxymethyl)-N-[(3R,4S)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclobutane-1-carboxamide

• ChemBase编号: 459385
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: C(=O)(C1(COC)CCC1)N[C@@H]1[C@H](CN(C1)Cc1[nH]nc(c1)C)C(C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C19H32N4O2/c1-13(2)16-10-23(9-15-8-14(3)21-22-15)11-17(16)20-18(24)19(12-25-4)6-5-7-19/h8,13,16-17H,5-7,9-12H2,1-4H3,(H,20,24)(H,21,22)/t16-,17+/m1/s1
• InChIKey: PFKQJICFMLCAKS-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[(3R,4S)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclobutane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-pyrrolidinyl}-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.558961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49333093
• LogD (pH = 7.4): 1.1814054
• Log P: 1.5939084
• 摩尔折射率: 99.3104 cm^3
• 极化性: 38.491062 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 1.15
• LOG S: -2.72
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7