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

• ChemBase编号: 414815
• 分子式: C28H29N5O3S
• 平均质量: 515.62656
• 单一同位素质量: 515.19911081
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(Cc2c(ccs2)C)C1)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)Cc1sccc1C
• InChI: InChI=1S/C28H29N5O3S/c1-19-13-14-37-25(19)18-32-16-22(33-17-23(30-31-33)28(35)36-2)15-24(32)27(34)29-26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17,22,24,26H,15-16,18H2,1-2H3,(H,29,34)/t22-,24+/m1/s1
• InChIKey: BMHKKCKXVBVMKD-VWNXMTODSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.566976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.042937
• LogD (pH = 7.4): 4.6390944
• Log P: 4.942566
• 摩尔折射率: 153.5453 cm^3
• 极化性: 54.782116 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.0
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8