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

• ChemBase编号: 588611
• 分子式: C17H23N5S
• 平均质量: 329.46302
• 单一同位素质量: 329.16741676
• SMILES: c1(c(nns1)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cc1nnsc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C17H23N5S/c1-13-17(23-20-19-13)12-22-9-14-5-6-16(22)11-21(8-14)10-15-4-2-3-7-18-15/h2-4,7,14,16H,5-6,8-12H2,1H3/t14-,16+/m0/s1
• InChIKey: KTOCZRIQLGQKQH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(4-methyl-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-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(2-pyridinylmethyl)-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): -0.8677927
• LogD (pH = 7.4): 1.0710686
• Log P: 1.7726681
• 摩尔折射率: 93.0793 cm^3
• 极化性: 35.87492 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -0.24
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4