3-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2,3-dichlorophenyl)urea

• ChemBase编号: 675856
• 分子式: C23H21Cl2N5O3
• 平均质量: 486.35054
• 单一同位素质量: 485.10214492
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(c(Cl)ccc1)Cl)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Nc1cccc(c1Cl)Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H21Cl2N5O3/c24-15-5-3-7-17(20(15)25)29-23(33)27-13-9-19-21(31)28-18(22(32)30(19)11-13)8-12-10-26-16-6-2-1-4-14(12)16/h1-7,10,13,18-19,26H,8-9,11H2,(H,28,31)(H2,27,29,33)/t13-,18-,19-/m0/s1
• InChIKey: JPPKSCZABVYXRP-AGRHKRQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.125096
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.6347623
• LogD (pH = 7.4): 2.634047
• Log P: 2.6347716
• 摩尔折射率: 125.15 cm^3
• 极化性: 48.812008 Å^3
• 极化表面积: 106.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 3.13
• LOG S: -4.26
• 极化表面积: 106.33 Å^2
• 可自由旋转的化学键: 4