(1R,5R)-6-(cyclobutylmethyl)-3-[2-(morpholin-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 679076
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)c2c(N3CCOCC3)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H33N3O2/c27-23(21-6-1-2-7-22(21)24-10-12-28-13-11-24)26-16-19-8-9-20(17-26)25(15-19)14-18-4-3-5-18/h1-2,6-7,18-20H,3-5,8-17H2/t19-,20-/m1/s1
• InChIKey: JBUMLHDBASKOOA-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-[2-(morpholin-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-[2-(morpholin-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(2-morpholin-4-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5127464
• LogD (pH = 7.4): 0.93297195
• Log P: 2.8031332
• 摩尔折射率: 112.8474 cm^3
• 极化性: 43.06794 Å^3
• 极化表面积: 36.02 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: 1.56
• LOG S: -3.33
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4