naphthalen-1-yl (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase编号: 753925
• 分子式: C27H24N4O4
• 平均质量: 468.50386
• 单一同位素质量: 468.17975527
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(C(=O)Oc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1c[nH]c2c1cccc2)Oc1cccc2c1cccc2
• InChI: InChI=1S/C27H24N4O4/c32-25-23-16-30(27(34)35-24-11-5-7-17-6-1-2-9-20(17)24)12-13-31(23)26(33)22(29-25)14-18-15-28-21-10-4-3-8-19(18)21/h1-11,15,22-23,28H,12-14,16H2,(H,29,32)/t22-,23+/m0/s1
• InChIKey: KOWKTXWUKHVUQJ-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: naphthalen-1-yl (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: naphthalen-1-yl (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• 别名: 1-naphthyl (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

理论计算性质

Provided by Chembridge

• Log P: 3.61
• LOG S: -4.13
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 128.6211 cm^3
• 极化性: 52.044174 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.062924
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8896577
• LogD (pH = 7.4): 2.8895752
• Log P: 2.8896587