(1S,5R)-3-[3-(1-methyl-1H-pyrrol-2-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 836803
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3n(ccc3)C)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1cccn1C
• InChI: InChI=1S/C18H27N3O2/c1-3-10-21-16-7-6-14(18(21)23)12-20(13-16)17(22)9-8-15-5-4-11-19(15)2/h4-5,11,14,16H,3,6-10,12-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: CGHCLTPMWGQALS-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(1-methyl-1H-pyrrol-2-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(1-methylpyrrol-2-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(1-methyl-1H-pyrrol-2-yl)propanoyl]-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): 1.4006257
• LogD (pH = 7.4): 1.4006262
• Log P: 1.4006262
• 摩尔折射率: 90.0865 cm^3
• 极化性: 34.69881 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.98
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5