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

• ChemBase编号: 704115
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C19H29N3O3/c1-5-21-13(2)10-17(14(21)3)19(24)20-11-15-6-7-16(12-20)22(18(15)23)8-9-25-4/h10,15-16H,5-9,11-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: YKRGDPJGHBLDCW-JKSUJKDBSA-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-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-6-(2-methoxyethyl)-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-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.041423
• LogD (pH = 7.4): 1.0414232
• Log P: 1.0414233
• 摩尔折射率: 98.2215 cm^3
• 极化性: 36.88478 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.25
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5