(1S,5R)-6-[(3-chloro-2-fluorophenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 444617
• 分子式: C18H21ClFN3S
• 平均质量: 365.8958432
• 单一同位素质量: 365.11287459
• SMILES: N1(Cc2c(c(Cl)ccc2)F)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Clc1cccc(c1F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C18H21ClFN3S/c19-17-3-1-2-14(18(17)20)8-23-7-13-4-5-16(23)10-22(6-13)9-15-11-24-12-21-15/h1-3,11-13,16H,4-10H2/t13-,16+/m0/s1
• InChIKey: DRNRBYUXZILFIK-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3-chloro-2-fluorophenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3-chloro-2-fluorophenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-chloro-2-fluorobenzyl)-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): 1.1927032
• LogD (pH = 7.4): 2.9456608
• Log P: 3.5433328
• 摩尔折射率: 96.7922 cm^3
• 极化性: 37.43088 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: 2.55
• LOG S: -3.04
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4