1-{4-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 386915
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C4CCC4)C[C@@H](C2)CC3)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C21H29N3O3/c1-12-18(13(2)22-19(12)14(3)25)21(27)24-10-15-7-8-17(24)11-23(9-15)20(26)16-5-4-6-16/h15-17,22H,4-11H2,1-3H3/t15-,17+/m0/s1
• InChIKey: HZOGQAMOCJFSIK-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.461237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4102172
• LogD (pH = 7.4): 1.4102154
• Log P: 1.4102187
• 摩尔折射率: 104.3027 cm^3
• 极化性: 39.28653 Å^3
• 极化表面积: 73.48 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: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.04
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3