(1S,5R)-6-cycloheptanecarbonyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 359492
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: N1(C(=O)C2CCCCCC2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)C1CCCCCC1
• InChI: InChI=1S/C19H29N3OS/c23-19(16-5-3-1-2-4-6-16)22-10-15-7-8-18(22)12-21(9-15)11-17-13-24-14-20-17/h13-16,18H,1-12H2/t15-,18+/m0/s1
• InChIKey: RYBOMPNSZYTXFR-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-cycloheptanecarbonyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-cycloheptanecarbonyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cycloheptylcarbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7185266
• LogD (pH = 7.4): 2.7921438
• Log P: 2.8570783
• 摩尔折射率: 97.2328 cm^3
• 极化性: 38.115135 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3