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

• ChemBase编号: 383408
• 分子式: C25H30N6O3S
• 平均质量: 494.6091
• 单一同位素质量: 494.21000985
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(Cc2c(ccs2)C)C1)C(=O)N1CCN(CC1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1ccccc1)Cc1sccc1C
• InChI: InChI=1S/C25H30N6O3S/c1-18-8-13-35-23(18)17-30-15-20(31-16-21(26-27-31)25(33)34-2)14-22(30)24(32)29-11-9-28(10-12-29)19-6-4-3-5-7-19/h3-8,13,16,20,22H,9-12,14-15,17H2,1-2H3/t20-,22+/m1/s1
• InChIKey: CDKWDQBTBXTRIB-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2778233
• LogD (pH = 7.4): 2.9643857
• Log P: 3.3957684
• 摩尔折射率: 146.0952 cm^3
• 极化性: 51.164825 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.68
• LOG S: -2.62
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6