8-(2,3,4,9-tetrahydro-1H-carbazole-7-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 780856
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C12CN(C(=O)c3cc4[nH]c5c(c4cc3)CCCC5)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1ccc2c(c1)[nH]c1c2CCCC1
• InChI: InChI=1S/C20H24N4O2/c25-19-18-12-24(10-9-23(18)8-7-21-19)20(26)13-5-6-15-14-3-1-2-4-16(14)22-17(15)11-13/h5-6,11,18,22H,1-4,7-10,12H2,(H,21,25)
• InChIKey: RLNOLEMQZUCSLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3,4,9-tetrahydro-1H-carbazole-7-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-(6,7,8,9-tetrahydro-5H-carbazole-2-carbonyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-(2,3,4,9-tetrahydro-1H-carbazol-7-ylcarbonyl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 14.014204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3068671
• LogD (pH = 7.4): 1.3677809
• Log P: 1.3686157
• 摩尔折射率: 100.1599 cm^3
• 极化性: 39.011127 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.95
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 1