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

• ChemBase编号: 585383
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: s1c(nnc1OC)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: COc1nnc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C17H23N5OS/c1-23-17-20-19-16(24-17)12-22-9-13-5-6-15(22)11-21(8-13)10-14-4-2-3-7-18-14/h2-4,7,13,15H,5-6,8-12H2,1H3/t13-,15+/m0/s1
• InChIKey: OWCTVGNTAUMZJJ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.87420654
• LogD (pH = 7.4): 0.8416029
• Log P: 1.2949122
• 摩尔折射率: 95.0004 cm^3
• 极化性: 36.649967 Å^3
• 极化表面积: 54.38 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: 1.49
• LOG S: -0.68
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5