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

• ChemBase编号: 354591
• 分子式: C26H29N3O4S2
• 平均质量: 511.65616
• 单一同位素质量: 511.15994842
• SMILES: S1(=O)(=O)CC(NC(=O)[C@H]2N(Cc3c4c(ncc3)cccc4)C[C@@H](C2)Sc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)NC1CCS(=O)(=O)C1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C26H29N3O4S2/c1-33-20-6-8-21(9-7-20)34-22-14-25(26(30)28-19-11-13-35(31,32)17-19)29(16-22)15-18-10-12-27-24-5-3-2-4-23(18)24/h2-10,12,19,22,25H,11,13-17H2,1H3,(H,28,30)/t19?,22-,25+/m1/s1
• InChIKey: CRUAZEXHCOTODY-NWBNSPHESA-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-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-(1,1-dioxidotetrahydro-3-thienyl)-4-[(4-methoxyphenyl)thio]-1-(4-quinolinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.784191
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0974817
• LogD (pH = 7.4): 1.8662132
• Log P: 1.8940128
• 摩尔折射率: 137.6749 cm^3
• 极化性: 55.958344 Å^3
• 极化表面积: 88.6 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: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.98
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6