2-cyclobutyl-N-[(3R,4S)-1-(1H-imidazol-4-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 766221
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CC2CCC2)C1)C(C)C)Cc1nc[nH]c1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)Cc1c[nH]cn1)CC1CCC1
• InChI: InChI=1S/C17H28N4O/c1-12(2)15-9-21(8-14-7-18-11-19-14)10-16(15)20-17(22)6-13-4-3-5-13/h7,11-13,15-16H,3-6,8-10H2,1-2H3,(H,18,19)(H,20,22)/t15-,16+/m1/s1
• InChIKey: XJXCKKXHSDTGPS-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-N-[(3R,4S)-1-(1H-imidazol-4-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-cyclobutyl-N-[(3R,4S)-1-(1H-imidazol-4-ylmethyl)-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: 2-cyclobutyl-N-[(3R*,4S*)-1-(1H-imidazol-4-ylmethyl)-4-isopropyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.90801
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.38076714
• LogD (pH = 7.4): 1.109519
• Log P: 1.4715868
• 摩尔折射率: 87.1348 cm^3
• 极化性: 34.198215 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.36
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6