(1S,5R)-3-cyclobutanecarbonyl-6-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 566466
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C1(C(=O)N2[C@H]3CN(C(=O)C4CCC4)C[C@@H](C2)CC3)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C23H30N2O3/c1-28-20-9-6-18(7-10-20)23(11-12-23)22(27)25-14-16-5-8-19(25)15-24(13-16)21(26)17-3-2-4-17/h6-7,9-10,16-17,19H,2-5,8,11-15H2,1H3/t16-,19+/m0/s1
• InChIKey: IDYQKZXBJCREPE-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-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): 2.5974705
• LogD (pH = 7.4): 2.597472
• Log P: 2.597472
• 摩尔折射率: 106.8606 cm^3
• 极化性: 41.812057 Å^3
• 极化表面积: 49.85 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: 2.66
• LOG S: -4.26
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4