methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 559206
• 分子式: C24H33N5O4
• 平均质量: 455.54992
• 单一同位素质量: 455.25325456
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1cc(OC)ccc1)C(=O)NC1CCCCCC1)C(=O)OC
• Canonical SMILES: COc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NC1CCCCCC1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C24H33N5O4/c1-32-20-11-7-8-17(12-20)14-28-15-19(29-16-21(26-27-29)24(31)33-2)13-22(28)23(30)25-18-9-5-3-4-6-10-18/h7-8,11-12,16,18-19,22H,3-6,9-10,13-15H2,1-2H3,(H,25,30)/t19-,22-/m0/s1
• InChIKey: DNKWRWGEAXSMIJ-UGKGYDQZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-5-[(cycloheptylamino)carbonyl]-1-(3-methoxybenzyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.851489
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7959337
• LogD (pH = 7.4): 3.0007436
• Log P: 3.0937178
• 摩尔折射率: 134.7972 cm^3
• 极化性: 48.04851 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.6
• LOG S: -4.39
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6