(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 833516
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: c1(c(nns1)C(C)C)CN1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(c1nnsc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)C
• InChI: InChI=1S/C19H29N5OS/c1-12(2)19-18(26-22-20-19)11-24-8-15-5-6-16(24)9-23(7-15)10-17-13(3)21-25-14(17)4/h12,15-16H,5-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: NBLADQJUCUQPQU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-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): 0.18987963
• LogD (pH = 7.4): 1.9796999
• Log P: 2.8478677
• 摩尔折射率: 106.143 cm^3
• 极化性: 39.981205 Å^3
• 极化表面积: 58.29 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: 2.26
• LOG S: -2.86
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5