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

• ChemBase编号: 406559
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(cc1)C(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H29N5O3/c1-15(2)16-7-9-18(10-8-16)28-26(34)29-19-12-23-24(32)30-22(25(33)31(23)14-19)11-17-13-27-21-6-4-3-5-20(17)21/h3-10,13,15,19,22-23,27H,11-12,14H2,1-2H3,(H,30,32)(H2,28,29,34)/t19-,22-,23-/m0/s1
• InChIKey: RTNCRIGHWCVPQO-VJBMBRPKSA-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-[4-(propan-2-yl)phenyl]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-(4-isopropylphenyl)urea
• 别名: N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(4-isopropylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.108378
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.6716902
• LogD (pH = 7.4): 2.671616
• Log P: 2.6716912
• 摩尔折射率: 129.7312 cm^3
• 极化性: 50.43221 Å^3
• 极化表面积: 106.33 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: 4
• Log P: 3.4
• LOG S: -4.34
• 极化表面积: 106.33 Å^2
• 可自由旋转的化学键: 4