3-(4-methyl-1,3-thiazol-5-yl)-N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]propanamide

• ChemBase编号: 444827
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCc2c(ncs2)C)C1)C(C)C)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)NC(=O)CCc1scnc1C)C(C)C
• InChI: InChI=1S/C17H28N4O2S/c1-11(2)13-7-21(9-17(23)18-4)8-14(13)20-16(22)6-5-15-12(3)19-10-24-15/h10-11,13-14H,5-9H2,1-4H3,(H,18,23)(H,20,22)/t13-,14+/m1/s1
• InChIKey: CZRHNGZEEKFOOQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]propanamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.270448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.504945
• LogD (pH = 7.4): 0.124469236
• Log P: 0.46737307
• 摩尔折射率: 95.3787 cm^3
• 极化性: 37.044685 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.52
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7