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

• ChemBase编号: 359528
• 分子式: C21H29N5O3S
• 平均质量: 431.55166
• 单一同位素质量: 431.19911081
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cscc1)C(=O)NC1CCCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NC1CCCCCC1)Cc1cscc1
• InChI: InChI=1S/C21H29N5O3S/c1-29-21(28)18-13-26(24-23-18)17-10-19(25(12-17)11-15-8-9-30-14-15)20(27)22-16-6-4-2-3-5-7-16/h8-9,13-14,16-17,19H,2-7,10-12H2,1H3,(H,22,27)/t17-,19+/m1/s1
• InChIKey: MWYQLZNNNUCRMB-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.81405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7115252
• LogD (pH = 7.4): 2.934162
• Log P: 3.031831
• 摩尔折射率: 125.4398 cm^3
• 极化性: 44.2113 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.33
• LOG S: -4.4
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6