methyl 1-[(3S,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 350410
• 分子式: C24H34N6O3S
• 平均质量: 486.63016
• 单一同位素质量: 486.24130998
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C1CCN(CC1)CCC)C(=O)Nc1cc(SC)ccc1)C(=O)OC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)Nc1cccc(c1)SC)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C24H34N6O3S/c1-4-10-28-11-8-18(9-12-28)29-15-19(30-16-21(26-27-30)24(32)33-2)14-22(29)23(31)25-17-6-5-7-20(13-17)34-3/h5-7,13,16,18-19,22H,4,8-12,14-15H2,1-3H3,(H,25,31)/t19-,22-/m0/s1
• InChIKey: JVFXFOUCAHRPDB-UGKGYDQZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-5-({[3-(methylthio)phenyl]amino}carbonyl)-1-(1-propyl-4-piperidinyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.162462
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0997099
• LogD (pH = 7.4): 0.6606316
• Log P: 2.8349988
• 摩尔折射率: 147.1472 cm^3
• 极化性: 51.920567 Å^3
• 极化表面积: 92.59 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: 8
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.27
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5