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

• ChemBase编号: 581650
• 分子式: C23H31N5O4
• 平均质量: 441.52334
• 单一同位素质量: 441.2376045
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C/C=C/c1occc1)C(=O)NC1CCCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NC1CCCCCC1)C/C=C/c1ccco1
• InChI: InChI=1S/C23H31N5O4/c1-31-23(30)20-16-28(26-25-20)18-14-21(22(29)24-17-8-4-2-3-5-9-17)27(15-18)12-6-10-19-11-7-13-32-19/h6-7,10-11,13,16-18,21H,2-5,8-9,12,14-15H2,1H3,(H,24,29)/b10-6+/t18-,21-/m0/s1
• InChIKey: KXYVTUNNCLIBKL-MNVLBWLKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-{(3S,5S)-5-[(cycloheptylamino)carbonyl]-1-[(2E)-3-(2-furyl)-2-propen-1-yl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.664073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9982938
• LogD (pH = 7.4): 2.8828812
• Log P: 2.9215515
• 摩尔折射率: 131.0435 cm^3
• 极化性: 45.930256 Å^3
• 极化表面积: 102.49 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: 4.4
• LOG S: -4.76
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7