(1S,5S)-N-(8-chloroquinolin-5-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 668899
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: C(=O)(N1C[C@@H]2CN[C@H](C1)CC2)Nc1c2c(nccc2)c(cc1)Cl
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)CN2)Nc1ccc(c2c1cccn2)Cl
• InChI: InChI=1S/C17H19ClN4O/c18-14-5-6-15(13-2-1-7-19-16(13)14)21-17(23)22-9-11-3-4-12(10-22)20-8-11/h1-2,5-7,11-12,20H,3-4,8-10H2,(H,21,23)/t11-,12-/m0/s1
• InChIKey: IQUXTUUJQZHPFW-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S)-N-(8-chloroquinolin-5-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5S)-N-(8-chloroquinolin-5-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5S*)-N-(8-chloroquinolin-5-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.651419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0647795
• LogD (pH = 7.4): -0.03840766
• Log P: 2.12062
• 摩尔折射率: 90.694 cm^3
• 极化性: 35.96129 Å^3
• 极化表面积: 57.26 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: 1.4
• LOG S: -2.81
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 1