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

• ChemBase编号: 341850
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1occc1)C(=O)NC1CCCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NC1CCCCCC1)Cc1ccco1
• InChI: InChI=1S/C21H29N5O4/c1-29-21(28)18-14-26(24-23-18)16-11-19(25(12-16)13-17-9-6-10-30-17)20(27)22-15-7-4-2-3-5-8-15/h6,9-10,14-16,19H,2-5,7-8,11-13H2,1H3,(H,22,27)/t16-,19+/m1/s1
• InChIKey: YZYOUMBGEIFWLX-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 42.433594 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.562288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2293489
• LogD (pH = 7.4): 2.2547119
• Log P: 2.3116357
• 摩尔折射率: 120.7249 cm^3

Provided by Chembridge

• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 1
• Log P: 3.86
• LOG S: -3.53