N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-[(1-ethyl-1H-indol-3-yl)sulfanyl]acetamide

• ChemBase编号: 539422
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N[C@@H]1[C@H](NC2CCCC2)CC1)CC
• Canonical SMILES: CCn1cc(c2c1cccc2)SCC(=O)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C21H29N3OS/c1-2-24-13-20(16-9-5-6-10-19(16)24)26-14-21(25)23-18-12-11-17(18)22-15-7-3-4-8-15/h5-6,9-10,13,15,17-18,22H,2-4,7-8,11-12,14H2,1H3,(H,23,25)/t17-,18+/m1/s1
• InChIKey: NXGNXHHQLBCYFJ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-[(1-ethyl-1H-indol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-[(1-ethylindol-3-yl)sulfanyl]acetamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-2-[(1-ethyl-1H-indol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 15.705482
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.16826794
• LogD (pH = 7.4): 0.968504
• Log P: 3.3797219
• 摩尔折射率: 108.5188 cm^3
• 极化性: 43.750816 Å^3
• 极化表面积: 46.06 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: 2
• Log P: 3.13
• LOG S: -4.58
• 极化表面积: 46.06 Å^2
• 可自由旋转的化学键: 7