3-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3,4-dimethylphenyl)urea

• ChemBase编号: 524993
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(c(cc1)C)C)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H29N5O3/c1-12-6-7-14(9-13(12)2)22-20(28)23-15-10-17-18(26)24-16(5-3-4-8-21)19(27)25(17)11-15/h6-7,9,15-17H,3-5,8,10-11,21H2,1-2H3,(H,24,26)(H2,22,23,28)/t15-,16-,17-/m0/s1
• InChIKey: VWRYOAYQKZNGIP-ULQDDVLXSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3,4-dimethylphenyl)urea
• IUPAC传统名: 3-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3,4-dimethylphenyl)urea
• 别名: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(3,4-dimethylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.248669
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.4572353
• LogD (pH = 7.4): -2.0312438
• Log P: 0.30501962
• 摩尔折射率: 107.2295 cm^3
• 极化性: 40.801502 Å^3
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.22
• LOG S: -1.57
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 6