(3S,4S)-4-[methyl({3-[(4-methylphenyl)sulfanyl]propyl})amino]-1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 741321
• 分子式: C20H30N4OS
• 平均质量: 374.5434
• 单一同位素质量: 374.2140326
• SMILES: c1(c(nc[nH]1)C)CN1C[C@@H]([C@H](C1)O)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN([C@H]1CN(C[C@@H]1O)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C20H30N4OS/c1-15-5-7-17(8-6-15)26-10-4-9-23(3)19-12-24(13-20(19)25)11-18-16(2)21-14-22-18/h5-8,14,19-20,25H,4,9-13H2,1-3H3,(H,21,22)/t19-,20-/m0/s1
• InChIKey: YFLIDHGENXCNTE-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[methyl({3-[(4-methylphenyl)sulfanyl]propyl})amino]-1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[methyl({3-[(4-methylphenyl)sulfanyl]propyl})amino]-1-[(5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(methyl{3-[(4-methylphenyl)thio]propyl}amino)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.814695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.989811
• LogD (pH = 7.4): 0.24451582
• Log P: 2.0236368
• 摩尔折射率: 110.511 cm^3
• 极化性: 42.831696 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -2.54
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 8