(2S,4R)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 344987
• 分子式: C27H30N2O4S2
• 平均质量: 510.6681
• 单一同位素质量: 510.16469945
• SMILES: S1(=O)(=O)CC(NC(=O)[C@H]2N(C[C@@H](C2)Sc2ccc(cc2)OC)Cc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc2c(c1)cccc2)C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C27H30N2O4S2/c1-33-23-8-10-24(11-9-23)34-25-15-26(27(30)28-22-12-13-35(31,32)18-22)29(17-25)16-19-6-7-20-4-2-3-5-21(20)14-19/h2-11,14,22,25-26H,12-13,15-18H2,1H3,(H,28,30)/t22?,25-,26+/m1/s1
• InChIKey: IYNIYFUQMTUOMN-DVSPJEKPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-(1,1-dioxidotetrahydro-3-thienyl)-4-[(4-methoxyphenyl)thio]-1-(2-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.897685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0091321
• LogD (pH = 7.4): 2.7033858
• Log P: 2.7258348
• 摩尔折射率: 140.2038 cm^3
• 极化性: 56.84981 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.58
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6