(3S,9aR)-8-[(5-chlorothiophen-2-yl)methyl]-3-(cyclohexylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 441111
• 分子式: C19H26ClN3O2S
• 平均质量: 395.94664
• 单一同位素质量: 395.14342577
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(Cc1sc(cc1)Cl)CC2
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C19H26ClN3O2S/c20-17-7-6-14(26-17)11-22-8-9-23-16(12-22)18(24)21-15(19(23)25)10-13-4-2-1-3-5-13/h6-7,13,15-16H,1-5,8-12H2,(H,21,24)/t15-,16+/m0/s1
• InChIKey: XVOMSQLGCJIHII-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-[(5-chlorothiophen-2-yl)methyl]-3-(cyclohexylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-[(5-chlorothiophen-2-yl)methyl]-3-(cyclohexylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-[(5-chloro-2-thienyl)methyl]-3-(cyclohexylmethyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.526289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5621133
• LogD (pH = 7.4): 3.1556153
• Log P: 3.172435
• 摩尔折射率: 101.9346 cm^3
• 极化性: 40.33343 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.63
• LOG S: -2.15
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4