methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 834260
• 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)Cc1ccc(cc1)OCC)C(=O)N1CCCCCC1)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)N1CCCCCC1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C24H33N5O4/c1-3-33-20-10-8-18(9-11-20)15-28-16-19(29-17-21(25-26-29)24(31)32-2)14-22(28)23(30)27-12-6-4-5-7-13-27/h8-11,17,19,22H,3-7,12-16H2,1-2H3/t19-,22-/m0/s1
• InChIKey: NOHXBTLJGKQFDN-UGKGYDQZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-5-(1-azepanylcarbonyl)-1-(4-ethoxybenzyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2270331
• LogD (pH = 7.4): 2.58303
• Log P: 2.7252975
• 摩尔折射率: 135.5703 cm^3
• 极化性: 48.048325 Å^3
• 极化表面积: 89.79 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: 0
• Log P: 3.12
• LOG S: -3.11
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 5