methyl 1-[(3S,5S)-1-(1-benzothiophen-2-ylmethyl)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 852876
• 分子式: C25H25N5O3S2
• 平均质量: 507.6277
• 单一同位素质量: 507.13988169
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1sc2c(c1)cccc2)C(=O)Nc1cc(SC)ccc1)C(=O)OC
• Canonical SMILES: CSc1cccc(c1)NC(=O)[C@@H]1C[C@@H](CN1Cc1cc2c(s1)cccc2)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C25H25N5O3S2/c1-33-25(32)21-15-30(28-27-21)18-12-22(24(31)26-17-7-5-8-19(11-17)34-2)29(13-18)14-20-10-16-6-3-4-9-23(16)35-20/h3-11,15,18,22H,12-14H2,1-2H3,(H,26,31)/t18-,22-/m0/s1
• InChIKey: DQYNBOODYJCRCF-AVRDEDQJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-1-(1-benzothiophen-2-ylmethyl)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-1-(1-benzothiophen-2-ylmethyl)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-1-(1-benzothien-2-ylmethyl)-5-({[3-(methylthio)phenyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.162256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9646714
• LogD (pH = 7.4): 4.4512897
• Log P: 4.6618
• 摩尔折射率: 150.1603 cm^3
• 极化性: 53.97616 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.54
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6