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

• ChemBase编号: 472256
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)n(c(cc1)C)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(n1C)C
• InChI: InChI=1S/C17H25N3O2/c1-4-9-20-14-7-6-13(16(20)21)10-19(11-14)17(22)15-8-5-12(2)18(15)3/h5,8,13-14H,4,6-7,9-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: WMIUYCWMKUCUMI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1,5-dimethyl-1H-pyrrole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1,5-dimethylpyrrole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-6-propyl-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): 1.3313606
• LogD (pH = 7.4): 1.3313609
• Log P: 1.3313609
• 摩尔折射率: 86.4298 cm^3
• 极化性: 32.57492 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 0.3
• LOG S: -2.98
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3