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

• ChemBase编号: 422331
• 分子式: C32H33N5O4
• 平均质量: 551.63552
• 单一同位素质量: 551.25325456
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)C/C=C/c1c(OC)cccc1)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NC(c1ccccc1)c1ccccc1)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C32H33N5O4/c1-40-29-18-10-9-12-23(29)17-11-19-36-21-26(37-22-27(34-35-37)32(39)41-2)20-28(36)31(38)33-30(24-13-5-3-6-14-24)25-15-7-4-8-16-25/h3-18,22,26,28,30H,19-21H2,1-2H3,(H,33,38)/b17-11+/t26-,28+/m1/s1
• InChIKey: SKUWPEKBLYNICG-KMQKBBRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4753275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8045273
• LogD (pH = 7.4): 4.899655
• Log P: 4.968508
• 摩尔折射率: 168.396 cm^3
• 极化性: 60.401024 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.52
• LOG S: -6.62
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9