methyl 1-[(3S,5S)-5-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 551575
• 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)Cc1cscc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)Cc1cscc1
• InChI: InChI=1S/C24H34N6O3S/c1-33-24(32)20-15-30(27-26-20)19-11-22(29(14-19)13-17-7-10-34-16-17)23(31)25-12-18-5-4-9-28-8-3-2-6-21(18)28/h7,10,15-16,18-19,21-22H,2-6,8-9,11-14H2,1H3,(H,25,31)/t18-,19-,21+,22-/m0/s1
• InChIKey: KWAARVALEVTYKZ-MPJJRAAHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-5-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-5-({[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}carbonyl)-1-(3-thienylmethyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.010545
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3955305
• LogD (pH = 7.4): 0.08991614
• Log P: 2.2270887
• 摩尔折射率: 141.8071 cm^3
• 极化性: 50.524033 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.47
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7