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

• ChemBase编号: 380864
• 分子式: C22H32N2O
• 平均质量: 340.50228
• 单一同位素质量: 340.25146365
• SMILES: N1(C(=O)c2ccc(cc2)C(C)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: CC(c1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)C
• InChI: InChI=1S/C22H32N2O/c1-16(2)19-7-9-20(10-8-19)22(25)24-14-18-6-11-21(15-24)23(13-18)12-17-4-3-5-17/h7-10,16-18,21H,3-6,11-15H2,1-2H3/t18-,21-/m1/s1
• InChIKey: SDNZOAXASNOQOC-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 3.95
• LOG S: -5.06

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8360304
• LogD (pH = 7.4): 2.2696204
• Log P: 4.158599
• 摩尔折射率: 103.5351 cm^3
• 极化性: 40.060204 Å^3
• 极化表面积: 23.55 Å^2