8-(5-fluoro-1,3-dimethyl-1H-indole-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 507752
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1c(C)c2c(n1C)ccc(c2)F
• InChI: InChI=1S/C18H21FN4O2/c1-11-13-9-12(19)3-4-14(13)21(2)16(11)18(25)23-8-7-22-6-5-20-17(24)15(22)10-23/h3-4,9,15H,5-8,10H2,1-2H3,(H,20,24)
• InChIKey: PEMJQSNLQVOHMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-fluoro-1,3-dimethyl-1H-indole-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-(5-fluoro-1,3-dimethylindole-2-carbonyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(5-fluoro-1,3-dimethyl-1H-indol-2-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.701851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8878009
• LogD (pH = 7.4): 0.9511967
• Log P: 0.95206845
• 摩尔折射率: 92.678 cm^3
• 极化性: 35.73604 Å^3
• 极化表面积: 57.58 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: 1
• Log P: -0.39
• LOG S: -2.69
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 1