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

• ChemBase编号: 745184
• 分子式: C25H22ClN3O3
• 平均质量: 447.91348
• 单一同位素质量: 447.13496926
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(C(=O)c1cc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)Cl)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H22ClN3O3/c26-20-9-5-16(6-10-20)13-21-25(32)29-12-11-28(15-22(29)23(30)27-21)24(31)19-8-7-17-3-1-2-4-18(17)14-19/h1-10,14,21-22H,11-13,15H2,(H,27,30)/t21-,22+/m0/s1
• InChIKey: VIUUNYLDUIZYPV-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.430404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9718616
• LogD (pH = 7.4): 2.9715078
• Log P: 2.9718664
• 摩尔折射率: 121.6087 cm^3
• 极化性: 47.808567 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: 3.76
• LOG S: -3.8
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3