(1S,5R)-6-methyl-3-(3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 469840
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCSc3oc(nn3)c3ccncc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCSc1nnc(o1)c1ccncc1
• InChI: InChI=1S/C18H21N5O3S/c1-22-14-3-2-13(17(22)25)10-23(11-14)15(24)6-9-27-18-21-20-16(26-18)12-4-7-19-8-5-12/h4-5,7-8,13-14H,2-3,6,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: SWYWATADSXCMKC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-(3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-(3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-{3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thio]propanoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.083169244
• LogD (pH = 7.4): 0.083543085
• Log P: 0.08354785
• 摩尔折射率: 112.154 cm^3
• 极化性: 39.178413 Å^3
• 极化表面积: 92.43 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: 6
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.1
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5