(1R,5R)-6-(cyclobutylmethyl)-3-(naphthalene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 580883
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: N1(C(=O)c2c3c(ccc2)cccc3)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H28N2O/c26-23(22-10-4-8-19-7-1-2-9-21(19)22)25-15-18-11-12-20(16-25)24(14-18)13-17-5-3-6-17/h1-2,4,7-10,17-18,20H,3,5-6,11-16H2/t18-,20-/m1/s1
• InChIKey: LMLLCMMSOREGRM-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(naphthalene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(naphthalene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(1-naphthoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.54892766
• LogD (pH = 7.4): 1.9168189
• Log P: 3.9030666
• 摩尔折射率: 105.7945 cm^3
• 极化性: 42.169876 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.02
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3