1-[(1R,5R)-6-{[4-(cyclopentyloxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 597820
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(OC2CCCC2)cc1
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C21H30N2O2/c1-16(24)22-13-18-6-9-19(15-22)23(14-18)12-17-7-10-21(11-8-17)25-20-4-2-3-5-20/h7-8,10-11,18-20H,2-6,9,12-15H2,1H3/t18-,19+/m0/s1
• InChIKey: VUVCCZQZXFALTE-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-{[4-(cyclopentyloxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-{[4-(cyclopentyloxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-[4-(cyclopentyloxy)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.083746426
• LogD (pH = 7.4): 1.8574535
• Log P: 2.7557733
• 摩尔折射率: 99.6198 cm^3
• 极化性: 39.175148 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.53
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4