(1S,5R)-6-(cyclobutylmethyl)-3-(3,5-difluoropyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 483778
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ncc(cc3F)F)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C18H21F2N3O2/c19-13-6-15(20)16(21-7-13)18(25)22-9-12-4-5-14(10-22)23(17(12)24)8-11-2-1-3-11/h6-7,11-12,14H,1-5,8-10H2/t12-,14+/m0/s1
• InChIKey: WLHIZTDXBRFHHD-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(3,5-difluoropyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(3,5-difluoropyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(3,5-difluoro-2-pyridinyl)carbonyl]-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): 1.7076352
• LogD (pH = 7.4): 1.7076356
• Log P: 1.7076356
• 摩尔折射率: 86.9214 cm^3
• 极化性: 32.876514 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.26
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3