(3S,4S)-4-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 690065
• 分子式: C17H25N3OS2
• 平均质量: 351.5299
• 单一同位素质量: 351.14390444
• SMILES: N1(C[C@@H]([C@H](C1)O)N(CCc1c(ncs1)C)C)Cc1c(ccs1)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1sccc1C)CCc1scnc1C
• InChI: InChI=1S/C17H25N3OS2/c1-12-5-7-22-17(12)10-20-8-14(15(21)9-20)19(3)6-4-16-13(2)18-11-23-16/h5,7,11,14-15,21H,4,6,8-10H2,1-3H3/t14-,15-/m0/s1
• InChIKey: JCOBYQYJVXZBPF-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-1-[(3-methyl-2-thienyl)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.185541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81763244
• LogD (pH = 7.4): 0.8125396
• Log P: 2.5532339
• 摩尔折射率: 97.2766 cm^3
• 极化性: 37.466442 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.98
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6