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

• ChemBase编号: 564355
• 分子式: C25H35N5O4
• 平均质量: 469.5765
• 单一同位素质量: 469.26890463
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1c(OCC)cccc1)C(=O)NC1CCCCCC1)C(=O)OC
• Canonical SMILES: CCOc1ccccc1CN1C[C@H](C[C@H]1C(=O)NC1CCCCCC1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C25H35N5O4/c1-3-34-23-13-9-8-10-18(23)15-29-16-20(30-17-21(27-28-30)25(32)33-2)14-22(29)24(31)26-19-11-6-4-5-7-12-19/h8-10,13,17,19-20,22H,3-7,11-12,14-16H2,1-2H3,(H,26,31)/t20-,22-/m0/s1
• InChIKey: HRBYPTUZAMSDCR-UNMCSNQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.89644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.312115
• LogD (pH = 7.4): 3.38562
• Log P: 3.4505258
• 摩尔折射率: 139.5458 cm^3
• 极化性: 49.885147 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.28
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6