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

• ChemBase编号: 467435
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1c(C)cccc1)C(=O)NCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1C)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C25H29N5O4/c1-17-6-4-5-7-19(17)14-29-15-20(30-16-22(27-28-30)25(32)34-3)12-23(29)24(31)26-13-18-8-10-21(33-2)11-9-18/h4-11,16,20,23H,12-15H2,1-3H3,(H,26,31)/t20-,23+/m1/s1
• InChIKey: BZKWSTISOFBIBK-OFNKIYASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.76442
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2757206
• LogD (pH = 7.4): 2.8276033
• Log P: 3.087773
• 摩尔折射率: 138.8358 cm^3
• 极化性: 49.071068 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: 4.34
• LOG S: -4.55
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7