(2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 393201
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: N1([C@H](C(=O)N(Cc2[nH]ncc2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N(Cc1ccn[nH]1)C)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C26H32N4O3S/c1-18-13-19(5-10-25(18)33-4)15-30-17-23(34-22-8-6-21(32-3)7-9-22)14-24(30)26(31)29(2)16-20-11-12-27-28-20/h5-13,23-24H,14-17H2,1-4H3,(H,27,28)/t23-,24+/m1/s1
• InChIKey: WLOBCYXZTRQYOG-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-methyl-N-(2H-pyrazol-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(4-methoxy-3-methylbenzyl)-4-[(4-methoxyphenyl)thio]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-L-prolinamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 4.1
• LOG S: -4.44
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.3871199
• LogD (pH = 7.4): 3.0652936
• Log P: 3.484359
• 摩尔折射率: 137.7812 cm^3
• 极化性: 52.901295 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.974363
• 质子受体: 5
• 质子供体: 1