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

• ChemBase编号: 555020
• 分子式: C24H32FN5O4
• 平均质量: 473.5403832
• 单一同位素质量: 473.24383275
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1c(cc(cc1)OC)F)C(=O)NC1CCCCCC1)C(=O)OC
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@@H](C[C@H]1C(=O)NC1CCCCCC1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C24H32FN5O4/c1-33-19-10-9-16(20(25)12-19)13-29-14-18(30-15-21(27-28-30)24(32)34-2)11-22(29)23(31)26-17-7-5-3-4-6-8-17/h9-10,12,15,17-18,22H,3-8,11,13-14H2,1-2H3,(H,26,31)/t18-,22+/m1/s1
• InChIKey: KQXXWZOJARMNIF-GCJKJVERSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.174436
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5956702
• LogD (pH = 7.4): 3.2183416
• Log P: 3.2364197
• 摩尔折射率: 135.0136 cm^3
• 极化性: 47.762184 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: 4.88
• LOG S: -4.6
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6