(3S,9aR)-8-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-(1H-indol-3-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 416787
• 分子式: C26H25ClN6O2
• 平均质量: 488.9687
• 单一同位素质量: 488.17275175
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(Cc1cn(nc1)c1cc(Cl)ccc1)CC2
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H25ClN6O2/c27-19-4-3-5-20(11-19)33-15-17(12-29-33)14-31-8-9-32-24(16-31)25(34)30-23(26(32)35)10-18-13-28-22-7-2-1-6-21(18)22/h1-7,11-13,15,23-24,28H,8-10,14,16H2,(H,30,34)/t23-,24+/m0/s1
• InChIKey: LLNBALMZUUKGQO-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-(1H-indol-3-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-{[1-(3-chlorophenyl)pyrazol-4-yl]methyl}-3-(1H-indol-3-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-(1H-indol-3-ylmethyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.050779
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9630915
• LogD (pH = 7.4): 2.7784214
• Log P: 2.8103743
• 摩尔折射率: 134.2776 cm^3
• 极化性: 53.11889 Å^3
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.95
• LOG S: -3.64
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 5