3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-ylmethyl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 418944
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C[C@@H]2CC[C@H]1CNC2
• Canonical SMILES: Cn1c(=O)c(CN2C[C@H]3CNC[C@@H]2CC3)cc2c1cccc2
• InChI: InChI=1S/C18H23N3O/c1-20-17-5-3-2-4-14(17)8-15(18(20)22)12-21-11-13-6-7-16(21)10-19-9-13/h2-5,8,13,16,19H,6-7,9-12H2,1H3/t13-,16+/m1/s1
• InChIKey: PVCHAJQKZMFBDZ-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-ylmethyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-ylmethyl]-1-methylquinolin-2-one
• 别名: 3-[(1R*,5S*)-3,6-diazabicyclo[3.2.2]non-6-ylmethyl]-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.429624
• LogD (pH = 7.4): -1.5201331
• Log P: 1.3188921
• 摩尔折射率: 88.8305 cm^3
• 极化性: 34.330288 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.36
• LOG S: -3.38
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 2