(1S,6R)-9-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 676528
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(Cc2c(cc3c(c2)CCC3)OC)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: COc1cc2CCCc2cc1CN1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C18H24N2O2/c1-22-17-8-13-4-2-3-12(13)7-14(17)11-20-15-5-6-16(20)10-19-18(21)9-15/h7-8,15-16H,2-6,9-11H2,1H3,(H,19,21)/t15-,16+/m1/s1
• InChIKey: HRYQOBLXCNKHBY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.514405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72590715
• LogD (pH = 7.4): 0.99811643
• Log P: 2.250193
• 摩尔折射率: 86.3604 cm^3
• 极化性: 33.490158 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.58
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3