3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 512694
• 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]2N[C@@H](CC1)CC2
• Canonical SMILES: Cn1c(=O)c(CN2CC[C@@H]3N[C@H](C2)CC3)cc2c1cccc2
• InChI: InChI=1S/C18H23N3O/c1-20-17-5-3-2-4-13(17)10-14(18(20)22)11-21-9-8-15-6-7-16(12-21)19-15/h2-5,10,15-16,19H,6-9,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: PFSSBHAYTDWCMN-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]-1-methylquinolin-2-one
• 别名: 3-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-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): -2.6477294
• LogD (pH = 7.4): -1.773396
• Log P: 1.3340973
• 摩尔折射率: 88.7559 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