(1S,5R)-6-(cyclopropylmethyl)-3-[3-(pyridin-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 861510
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3cnccc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)CCc1cccnc1
• InChI: InChI=1S/C19H25N3O2/c23-18(8-5-14-2-1-9-20-10-14)21-12-16-6-7-17(13-21)22(19(16)24)11-15-3-4-15/h1-2,9-10,15-17H,3-8,11-13H2/t16-,17+/m0/s1
• InChIKey: WMSOODXMTOQTIK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[3-(pyridin-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[3-(pyridin-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[3-(3-pyridinyl)propanoyl]-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): 0.9246345
• LogD (pH = 7.4): 1.0152247
• Log P: 1.0165468
• 摩尔折射率: 90.912 cm^3
• 极化性: 35.445374 Å^3
• 极化表面积: 53.51 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: 1.07
• LOG S: -1.2
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5