(3S,9aR)-3-[(benzyloxy)methyl]-8-(3-chlorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 419236
• 分子式: C22H22ClN3O4
• 平均质量: 427.88078
• 单一同位素质量: 427.12988388
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(C(=O)c1cc(Cl)ccc1)CC2
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)COCc1ccccc1
• InChI: InChI=1S/C22H22ClN3O4/c23-17-8-4-7-16(11-17)21(28)25-9-10-26-19(12-25)20(27)24-18(22(26)29)14-30-13-15-5-2-1-3-6-15/h1-8,11,18-19H,9-10,12-14H2,(H,24,27)/t18-,19+/m0/s1
• InChIKey: ZQWBLKMPDCNFOF-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.091314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6467428
• LogD (pH = 7.4): 1.6459705
• Log P: 1.6467528
• 摩尔折射率: 111.447 cm^3
• 极化性: 42.90345 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -2.93
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5