(1S,5R)-3-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 333884
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C21H31N3O2/c1-6-23-15(4)11-19(16(23)5)21(26)22-12-17-7-8-18(13-22)24(20(17)25)10-9-14(2)3/h9,11,17-18H,6-8,10,12-13H2,1-5H3/t17-,18+/m0/s1
• InChIKey: CMKSEACKZYGYCE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4496443
• LogD (pH = 7.4): 2.4496448
• Log P: 2.4496448
• 摩尔折射率: 106.2962 cm^3
• 极化性: 39.61028 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.97
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4