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

• ChemBase编号: 449111
• 分子式: C24H24ClN5O3
• 平均质量: 465.93206
• 单一同位素质量: 465.15676733
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(c(Cl)ccc1)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24ClN5O3/c1-13-17(25)6-4-8-18(13)29-24(33)27-15-10-21-22(31)28-20(23(32)30(21)12-15)9-14-11-26-19-7-3-2-5-16(14)19/h2-8,11,15,20-21,26H,9-10,12H2,1H3,(H,28,31)(H2,27,29,33)/t15-,20-,21-/m0/s1
• InChIKey: PXWCEPFXZAOAAD-JHVJFLLYSA-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-(3-chloro-2-methylphenyl)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-(3-chloro-2-methylphenyl)urea
• 别名: N-(3-chloro-2-methylphenyl)-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: 10.718529
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.5441458
• LogD (pH = 7.4): 2.5439634
• Log P: 2.5441482
• 摩尔折射率: 125.3864 cm^3
• 极化性: 48.63041 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: 2.93
• LOG S: -4.09
• 极化表面积: 106.33 Å^2
• 可自由旋转的化学键: 4