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

• ChemBase编号: 830109
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1(C(=O)CCSc2oc(nn2)c2ccncc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCSc1nnc(o1)c1ccncc1
• InChI: InChI=1S/C18H23N5O2S/c1-22-10-13-2-3-15(12-22)23(11-13)16(24)6-9-26-18-21-20-17(25-18)14-4-7-19-8-5-14/h4-5,7-8,13,15H,2-3,6,9-12H2,1H3/t13-,15+/m0/s1
• InChIKey: SQYCLJKEIPMYBZ-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1498952
• LogD (pH = 7.4): -0.40202942
• Log P: 0.74308383
• 摩尔折射率: 112.4808 cm^3
• 极化性: 39.45516 Å^3
• 极化表面积: 75.36 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: 2.25
• LOG S: -3.84
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5