N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-4-(1H-indol-3-yl)butanamide

• ChemBase编号: 843371
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)N[C@@H]1[C@H](NC2CCCC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCC1)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H29N3O/c25-21(24-20-13-12-19(20)23-16-7-1-2-8-16)11-5-6-15-14-22-18-10-4-3-9-17(15)18/h3-4,9-10,14,16,19-20,22-23H,1-2,5-8,11-13H2,(H,24,25)/t19-,20+/m1/s1
• InChIKey: IKVLEZNTXUNGJV-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-4-(1H-indol-3-yl)butanamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-4-(1H-indol-3-yl)butanamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-4-(1H-indol-3-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.804589
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.3198009
• LogD (pH = 7.4): 1.120014
• Log P: 3.531257
• 摩尔折射率: 100.392 cm^3
• 极化性: 40.791946 Å^3
• 极化表面积: 56.92 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: 2
• 质子供体: 3
• Log P: 2.64
• LOG S: -3.93
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 7