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

• ChemBase编号: 506337
• 分子式: C29H37FN6O3
• 平均质量: 536.6408832
• 单一同位素质量: 536.29111729
• SMILES: N1([C@H](C(=O)N2CCN(c3ccc(cc3)F)CC2)C[C@@H](n2nnc(c2)C(=O)OC)C1)C1C2CC3CC1CC(C2)C3
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1ccc(cc1)F)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C29H37FN6O3/c1-39-29(38)25-17-36(32-31-25)24-15-26(35(16-24)27-20-11-18-10-19(13-20)14-21(27)12-18)28(37)34-8-6-33(7-9-34)23-4-2-22(30)3-5-23/h2-5,17-21,24,26-27H,6-16H2,1H3/t18?,19?,20?,21?,24-,26+,27?/m1/s1
• InChIKey: UXTGYGPNLQBZDQ-LUIYGWMASA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-(adamantan-2-yl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-1-(adamantan-2-yl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3R,5S)-1-(2-adamantyl)-5-{[4-(4-fluorophenyl)-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): 0.318748
• LogD (pH = 7.4): 1.8676878
• Log P: 3.563497
• 摩尔折射率: 155.2181 cm^3
• 极化性: 55.22543 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.63
• LOG S: -6.01
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5