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

• ChemBase编号: 570961
• 分子式: C27H27N3O4
• 平均质量: 457.52098
• 单一同位素质量: 457.20015636
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](OCc1ccccc1)C)CN(C(=O)c1cc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)[C@H](OCc1ccccc1)C
• InChI: InChI=1S/C27H27N3O4/c1-18(34-17-19-7-3-2-4-8-19)24-27(33)30-14-13-29(16-23(30)25(31)28-24)26(32)22-12-11-20-9-5-6-10-21(20)15-22/h2-12,15,18,23-24H,13-14,16-17H2,1H3,(H,28,31)/t18-,23-,24+/m1/s1
• InChIKey: COFIYSBAMWQJEV-QFWMQHCXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.801835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.448758
• LogD (pH = 7.4): 2.4486074
• Log P: 2.4487598
• 摩尔折射率: 127.5112 cm^3
• 极化性: 50.319145 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: 3.59
• LOG S: -3.49
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5