methyl 1-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-(2-methylpropyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 603622
• 分子式: C21H28ClN5O3
• 平均质量: 433.93172
• 单一同位素质量: 433.18806746
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)CC(C)C)C(=O)NCCc1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCCc1cccc(c1)Cl)CC(C)C
• InChI: InChI=1S/C21H28ClN5O3/c1-14(2)11-26-12-17(27-13-18(24-25-27)21(29)30-3)10-19(26)20(28)23-8-7-15-5-4-6-16(22)9-15/h4-6,9,13-14,17,19H,7-8,10-12H2,1-3H3,(H,23,28)/t17-,19-/m0/s1
• InChIKey: VFJJGCGHQHAYRR-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-(2-methylpropyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-(2-methylpropyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-5-({[2-(3-chlorophenyl)ethyl]amino}carbonyl)-1-isobutyl-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.422965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84407645
• LogD (pH = 7.4): 2.5802321
• Log P: 3.144559
• 摩尔折射率: 126.0228 cm^3
• 极化性: 44.4621 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: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.53
• LOG S: -5.02
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7