N-[(3R,4S)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 326550
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(n(cnc1)CCOC)CN1C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C(C)C
• Canonical SMILES: COCCn1cncc1CN1C[C@@H]([C@H](C1)NC(=O)C1CCC1)C(C)C
• InChI: InChI=1S/C19H32N4O2/c1-14(2)17-11-22(10-16-9-20-13-23(16)7-8-25-3)12-18(17)21-19(24)15-5-4-6-15/h9,13-15,17-18H,4-8,10-12H2,1-3H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: UPPYYXMREFJOSN-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.513421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79859763
• LogD (pH = 7.4): 0.77769303
• Log P: 1.2982152
• 摩尔折射率: 98.8996 cm^3
• 极化性: 38.496147 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.32
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8