N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(4-ethylphenyl)propanamide

• ChemBase编号: 491593
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)CCc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CCC(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C19H25N3O3/c1-3-13-4-6-14(7-5-13)8-9-17(23)20-15-10-16-19(25)21(2)12-18(24)22(16)11-15/h4-7,15-16H,3,8-12H2,1-2H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: NAIMDYFGKDFGLQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(4-ethylphenyl)propanamide
• IUPAC传统名: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-3-(4-ethylphenyl)propanamide
• 别名: 3-(4-ethylphenyl)-N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.629316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6557051
• LogD (pH = 7.4): 0.65570515
• Log P: 0.65570515
• 摩尔折射率: 94.071 cm^3
• 极化性: 36.375046 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.12
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5