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

• ChemBase编号: 397914
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)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)CC1CCCCC1
• InChI: InChI=1S/C25H29N3O3/c29-23-22-16-27(24(30)20-11-10-18-8-4-5-9-19(18)15-20)12-13-28(22)25(31)21(26-23)14-17-6-2-1-3-7-17/h4-5,8-11,15,17,21-22H,1-3,6-7,12-14,16H2,(H,26,29)/t21-,22+/m0/s1
• InChIKey: WMKPYUCPSGKZQT-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.241242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8355846
• LogD (pH = 7.4): 2.83553
• Log P: 2.8355856
• 摩尔折射率: 117.8593 cm^3
• 极化性: 46.67427 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -3.6
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3