(3S,9aR)-8-(cyclopropylmethyl)-3-(1H-indol-3-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 537713
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(CC1CC1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)CC1CC1
• InChI: InChI=1S/C20H24N4O2/c25-19-18-12-23(11-13-5-6-13)7-8-24(18)20(26)17(22-19)9-14-10-21-16-4-2-1-3-15(14)16/h1-4,10,13,17-18,21H,5-9,11-12H2,(H,22,25)/t17-,18+/m0/s1
• InChIKey: FRBCCZWNJPSLCW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-(cyclopropylmethyl)-3-(1H-indol-3-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-(cyclopropylmethyl)-3-(1H-indol-3-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(cyclopropylmethyl)-3-(1H-indol-3-ylmethyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.415204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0119337
• LogD (pH = 7.4): 0.6954615
• Log P: 1.1766154
• 摩尔折射率: 98.4405 cm^3
• 极化性: 39.383736 Å^3
• 极化表面积: 68.44 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: 2
• Log P: 2.12
• LOG S: -1.09
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4