methyl 1-[(3R,5S)-1-(adamantan-2-yl)-5-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 591226
• 分子式: C24H31N5O3S
• 平均质量: 469.59964
• 单一同位素质量: 469.21476088
• SMILES: N1([C@@H](C[C@@H](n2nnc(c2)C(=O)OC)C1)C(=O)NCc1sccc1)C1C2CC3CC1CC(C2)C3
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NCc1cccs1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C24H31N5O3S/c1-32-24(31)20-13-29(27-26-20)18-10-21(23(30)25-11-19-3-2-4-33-19)28(12-18)22-16-6-14-5-15(8-16)9-17(22)7-14/h2-4,13-18,21-22H,5-12H2,1H3,(H,25,30)/t14?,15?,16?,17?,18-,21+,22?/m1/s1
• InChIKey: YLNUPLWNZMBDOX-IPUGHZNASA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-(adamantan-2-yl)-5-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-1-(adamantan-2-yl)-5-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3R,5S)-1-(2-adamantyl)-5-{[(2-thienylmethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.721397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1878609
• LogD (pH = 7.4): 1.9316084
• Log P: 3.0962338
• 摩尔折射率: 135.0589 cm^3
• 极化性: 48.278976 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.35
• LOG S: -5.38
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6