1-[(2-aminopyridin-3-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 633488
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(nccc1)N)CC2
• Canonical SMILES: Nc1ncccc1CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H21N5O/c19-16-13(4-3-9-20-16)12-23-10-7-18(8-11-23)17(24)21-14-5-1-2-6-15(14)22-18/h1-6,9,22H,7-8,10-12H2,(H2,19,20)(H,21,24)
• InChIKey: GTZJXZLFAYVURE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-aminopyridin-3-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(2-aminopyridin-3-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2-amino-3-pyridinyl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973751
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4597338
• LogD (pH = 7.4): 0.3255983
• Log P: 0.91234887
• 摩尔折射率: 97.5162 cm^3
• 极化性: 35.45668 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.13
• LOG S: -2.52
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 2