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

• ChemBase编号: 553388
• 分子式: C18H21F2N3S
• 平均质量: 349.4412464
• 单一同位素质量: 349.14242513
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C18H21F2N3S/c19-17-4-2-13(5-18(17)20)7-23-8-14-1-3-16(23)10-22(6-14)9-15-11-24-12-21-15/h2,4-5,11-12,14,16H,1,3,6-10H2/t14-,16+/m0/s1
• InChIKey: XRPFCWANFACEMB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3,4-difluorophenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3,4-difluorophenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3,4-difluorobenzyl)-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): 0.48115504
• LogD (pH = 7.4): 2.4060051
• Log P: 3.08199
• 摩尔折射率: 92.2038 cm^3
• 极化性: 35.20886 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.28
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4