(3R,9aR)-8-(4-methoxybenzoyl)-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 742602
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CC(C)C)CN(C(=O)c1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)CC(C)C
• InChI: InChI=1S/C19H25N3O4/c1-12(2)10-15-19(25)22-9-8-21(11-16(22)17(23)20-15)18(24)13-4-6-14(26-3)7-5-13/h4-7,12,15-16H,8-11H2,1-3H3,(H,20,23)/t15-,16-/m1/s1
• InChIKey: KBTYJFWCICFLCD-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-8-(4-methoxybenzoyl)-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-8-(4-methoxybenzoyl)-3-(2-methylpropyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-isobutyl-8-(4-methoxybenzoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.891481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8184557
• LogD (pH = 7.4): 0.8183333
• Log P: 0.81845737
• 摩尔折射率: 95.8715 cm^3
• 极化性: 36.941227 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -1.44
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2