(1S,5R)-6-[2-(4-fluorophenoxy)ethyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 739933
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOc1ccc(F)cc1)Cc1ncsc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H24FN3OS/c20-16-2-5-19(6-3-16)24-8-7-23-10-15-1-4-18(23)12-22(9-15)11-17-13-25-14-21-17/h2-3,5-6,13-15,18H,1,4,7-12H2/t15-,18+/m0/s1
• InChIKey: QZXAVHYAUYQPFK-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(4-fluorophenoxy)ethyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(4-fluorophenoxy)ethyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-(4-fluorophenoxy)ethyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12293636
• LogD (pH = 7.4): 1.6206756
• Log P: 2.8588645
• 摩尔折射率: 97.927 cm^3
• 极化性: 38.047066 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.75
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6