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

• ChemBase编号: 824635
• 分子式: C22H21ClFN3O3
• 平均质量: 429.8718432
• 单一同位素质量: 429.12554745
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(C(=O)c1cc(c(cc1)C)F)CC2
• Canonical SMILES: Clc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C22H21ClFN3O3/c1-13-2-5-15(11-17(13)24)21(29)26-8-9-27-19(12-26)20(28)25-18(22(27)30)10-14-3-6-16(23)7-4-14/h2-7,11,18-19H,8-10,12H2,1H3,(H,25,28)/t18-,19+/m0/s1
• InChIKey: QYZTUSIFXWYXSP-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.718517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6384895
• LogD (pH = 7.4): 2.6366699
• Log P: 2.6385128
• 摩尔折射率: 110.4161 cm^3
• 极化性: 41.833538 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: 3.31
• LOG S: -3.44
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3