methyl 1-[(3S,5S)-5-{[(4-methoxyphenyl)methyl]carbamoyl}-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 601897
• 分子式: C22H29N5O4
• 平均质量: 427.49676
• 单一同位素质量: 427.22195443
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C/C(=C/C)/C)C(=O)NCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: C/C=C(/CN1C[C@H](C[C@H]1C(=O)NCc1ccc(cc1)OC)n1nnc(c1)C(=O)OC)\C
• InChI: InChI=1S/C22H29N5O4/c1-5-15(2)12-26-13-17(27-14-19(24-25-27)22(29)31-4)10-20(26)21(28)23-11-16-6-8-18(30-3)9-7-16/h5-9,14,17,20H,10-13H2,1-4H3,(H,23,28)/b15-5+/t17-,20-/m0/s1
• InChIKey: XNBOQSXJKWHTLW-UNCLRNMLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-{[(4-methoxyphenyl)methyl]carbamoyl}-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-5-{[(4-methoxyphenyl)methyl]carbamoyl}-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-{(3S,5S)-5-{[(4-methoxybenzyl)amino]carbonyl}-1-[(2E)-2-methyl-2-buten-1-yl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.748799
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.63610125
• LogD (pH = 7.4): 2.045021
• Log P: 2.2111247
• 摩尔折射率: 128.3002 cm^3
• 极化性: 44.851692 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: 3.76
• LOG S: -3.88
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7