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

• ChemBase编号: 631075
• 分子式: C19H26ClN5O3
• 平均质量: 407.89444
• 单一同位素质量: 407.1724174
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(c(cc1)C)Cl)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C19H26ClN5O3/c1-11-5-6-12(8-14(11)20)22-19(28)23-13-9-16-17(26)24-15(4-2-3-7-21)18(27)25(16)10-13/h5-6,8,13,15-16H,2-4,7,9-10,21H2,1H3,(H,24,26)(H2,22,23,28)/t13-,15-,16-/m0/s1
• InChIKey: JHDUIFJMAGRGTQ-BPUTZDHNSA-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-chloro-4-methylphenyl)urea
• IUPAC传统名: 3-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3-chloro-4-methylphenyl)urea
• 别名: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(3-chloro-4-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 10.965236
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.366335
• LogD (pH = 7.4): -1.9325545
• Log P: 0.25426996
• 摩尔折射率: 106.9931 cm^3
• 极化性: 40.951344 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: 1.78
• LOG S: -1.76
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 6