N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide

• ChemBase编号: 694148
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: c1(sc(nc1C)C)CC(=O)N[C@@H]1[C@H](NC2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)N[C@H]1CC[C@H]1NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3OS/c1-12-19(25-13(2)21-12)11-20(24)23-18-8-7-17(18)22-16-9-14-5-3-4-6-15(14)10-16/h3-6,16-18,22H,7-11H2,1-2H3,(H,23,24)/t17-,18+/m1/s1
• InChIKey: WZPDKRIQQVCROL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• IUPAC传统名: N-[(1S,2R)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• 别名: N-[(1S*,2R*)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.462697
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.79859567
• LogD (pH = 7.4): 0.42572936
• Log P: 2.3471127
• 摩尔折射率: 100.0624 cm^3
• 极化性: 38.907112 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.34
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5