methyl 1-[(3S,5S)-1-cycloheptyl-5-{[(4-methoxyphenyl)methyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 548006
• 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)C1CCCCCC1)C(=O)NCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1C[C@@H](CN1C1CCCCCC1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C24H33N5O4/c1-32-20-11-9-17(10-12-20)14-25-23(30)22-13-19(29-16-21(26-27-29)24(31)33-2)15-28(22)18-7-5-3-4-6-8-18/h9-12,16,18-19,22H,3-8,13-15H2,1-2H3,(H,25,30)/t19-,22-/m0/s1
• InChIKey: JJJGBWUQPNKKRZ-UGKGYDQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.800107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31379974
• LogD (pH = 7.4): 2.0801914
• Log P: 3.0937178
• 摩尔折射率: 134.7972 cm^3
• 极化性: 48.048454 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: 4.56
• LOG S: -4.56
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6