(1S,5R)-3-(9H-fluoren-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 767846
• 分子式: C22H24N2O
• 平均质量: 332.43876
• 单一同位素质量: 332.1888634
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)Cc1cc2c(c3c(C2)cccc3)cc1
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C22H24N2O/c25-22-17-5-3-6-19(23-22)14-24(13-17)12-15-8-9-21-18(10-15)11-16-4-1-2-7-20(16)21/h1-2,4,7-10,17,19H,3,5-6,11-14H2,(H,23,25)/t17-,19+/m1/s1
• InChIKey: FSSBZDHIHRVXCI-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(9H-fluoren-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-(9H-fluoren-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-(9H-fluoren-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.508528
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.37822506
• LogD (pH = 7.4): 1.8797158
• Log P: 3.6589785
• 摩尔折射率: 100.6651 cm^3
• 极化性: 40.224415 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.32
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2