methyl 1-[(3R,5S)-1-(1-propylpiperidin-4-yl)-5-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 313395
• 分子式: C22H32N6O3S
• 平均质量: 460.59288
• 单一同位素质量: 460.22565991
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)C1CCN(CC1)CCC)C(=O)NCc1sccc1)C(=O)OC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NCc1cccs1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C22H32N6O3S/c1-3-8-26-9-6-16(7-10-26)27-14-17(28-15-19(24-25-28)22(30)31-2)12-20(27)21(29)23-13-18-5-4-11-32-18/h4-5,11,15-17,20H,3,6-10,12-14H2,1-2H3,(H,23,29)/t17-,20+/m1/s1
• InChIKey: RHCNJDFVMDBERX-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.679242
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0301352
• LogD (pH = 7.4): -0.3432219
• Log P: 1.8265678
• 摩尔折射率: 134.3324 cm^3
• 极化性: 47.57667 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: 1.67
• LOG S: -3.45
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6