(1S,5R)-3-cyclobutanecarbonyl-6-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 528436
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C4CCC4)C[C@@H](C2)CC3)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C23H28N2O3/c1-14-6-9-20-19(10-14)15(2)21(28-20)23(27)25-12-16-7-8-18(25)13-24(11-16)22(26)17-4-3-5-17/h6,9-10,16-18H,3-5,7-8,11-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: VTBYFJUPRDPHCB-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-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): 3.2456691
• LogD (pH = 7.4): 3.2456706
• Log P: 3.2456706
• 摩尔折射率: 107.8737 cm^3
• 极化性: 42.192787 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.08
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2