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

• ChemBase编号: 684012
• 分子式: C19H27N5S
• 平均质量: 357.51618
• 单一同位素质量: 357.19871689
• SMILES: c1(c(nns1)C(C)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CC(c1nnsc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)C
• InChI: InChI=1S/C19H27N5S/c1-14(2)19-18(25-22-21-19)13-24-10-15-6-7-17(24)12-23(9-15)11-16-5-3-4-8-20-16/h3-5,8,14-15,17H,6-7,9-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: COVAWCUCLQMVCK-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-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): 0.311217
• LogD (pH = 7.4): 2.268592
• Log P: 3.0161903
• 摩尔折射率: 102.2807 cm^3
• 极化性: 39.55671 Å^3
• 极化表面积: 45.15 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: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -1.2
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5