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

• ChemBase编号: 468683
• 分子式: C26H25N3O4
• 平均质量: 443.4944
• 单一同位素质量: 443.1845063
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(C(=O)c1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C26H25N3O4/c30-24-23-15-28(25(31)21-12-6-10-19-9-4-5-11-20(19)21)13-14-29(23)26(32)22(27-24)17-33-16-18-7-2-1-3-8-18/h1-12,22-23H,13-17H2,(H,27,30)/t22-,23+/m0/s1
• InChIKey: KEQAURAKQXSPJV-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.0320528
• Log P: 2.0321848
• 摩尔折射率: 123.0924 cm^3
• 极化性: 48.479877 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
• Acid pKa: 10.863933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0321832

Provided by Chembridge

• Log P: 3.28
• LOG S: -3.23
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1