2-(3-acetyl-1H-indol-1-yl)-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]acetamide

• ChemBase编号: 404708
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)N[C@@H]1[C@H](NC(C)C)CC1
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)Cn1cc(c2c1cccc2)C(=O)C)C
• InChI: InChI=1S/C19H25N3O2/c1-12(2)20-16-8-9-17(16)21-19(24)11-22-10-15(13(3)23)14-6-4-5-7-18(14)22/h4-7,10,12,16-17,20H,8-9,11H2,1-3H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: AEPSXQOLUXMOTQ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]acetamide
• IUPAC传统名: 2-(3-acetylindol-1-yl)-N-[(1S,2R)-2-(isopropylamino)cyclobutyl]acetamide
• 别名: 2-(3-acetyl-1H-indol-1-yl)-N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.272916
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5034992
• LogD (pH = 7.4): -0.4841736
• Log P: 1.6823593
• 摩尔折射率: 94.0207 cm^3
• 极化性: 37.864857 Å^3
• 极化表面积: 63.13 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: 0.75
• LOG S: -2.23
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 6