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

• ChemBase编号: 519514
• 分子式: C26H35N5O4
• 平均质量: 481.5872
• 单一同位素质量: 481.26890463
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C/C=C/c1ccc(cc1)OC)C(=O)NC1CCCCCC1)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@H](C[C@H]1C(=O)NC1CCCCCC1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C26H35N5O4/c1-34-22-13-11-19(12-14-22)8-7-15-30-17-21(31-18-23(28-29-31)26(33)35-2)16-24(30)25(32)27-20-9-5-3-4-6-10-20/h7-8,11-14,18,20-21,24H,3-6,9-10,15-17H2,1-2H3,(H,27,32)/b8-7+/t21-,24-/m0/s1
• InChIKey: YPCYZANZQZRROU-HSIQSUSRSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(2E)-3-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)-2-propen-1-yl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.892992
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3771806
• LogD (pH = 7.4): 3.6046488
• Log P: 3.7036335
• 摩尔折射率: 145.1158 cm^3
• 极化性: 51.55222 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: 5.14
• LOG S: -5.23
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7