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

• ChemBase编号: 614234
• 分子式: C29H33FN6O4
• 平均质量: 548.6085232
• 单一同位素质量: 548.25473179
• SMILES: c1(nnn(c1)[C@@H]1C[C@@H](C(=O)N2CCN(c3ccc(cc3)F)CC2)N(C1)C/C=C/c1c(OC)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1C[C@H](N(C1)C/C=C/c1ccccc1OC)C(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C29H33FN6O4/c1-39-27-8-4-3-6-21(27)7-5-13-35-19-24(36-20-25(31-32-36)29(38)40-2)18-26(35)28(37)34-16-14-33(15-17-34)23-11-9-22(30)10-12-23/h3-12,20,24,26H,13-19H2,1-2H3/b7-5+/t24-,26+/m1/s1
• InChIKey: KSLADKQCPJBCJM-AEWUFUQXSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-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-[4-(4-fluorophenyl)piperazine-1-carbonyl]-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-{[4-(4-fluorophenyl)-1-piperazinyl]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

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2086577
• LogD (pH = 7.4): 3.459065
• Log P: 3.564412
• 摩尔折射率: 161.1623 cm^3
• 极化性: 56.45194 Å^3
• 极化表面积: 93.03 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: 8
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.83
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 7