1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 753613
• 分子式: C18H25FN2OS
• 平均质量: 336.4673032
• 单一同位素质量: 336.16716265
• SMILES: N1(C(=O)CCSC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CSCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2OS/c1-23-9-8-18(22)21-12-15-4-7-17(21)13-20(11-15)10-14-2-5-16(19)6-3-14/h2-3,5-6,15,17H,4,7-13H2,1H3/t15-,17+/m0/s1
• InChIKey: KGWMPZYSSZHOSJ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(methylsulfanyl)propan-1-one
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[3-(methylthio)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2645561
• LogD (pH = 7.4): 2.0316608
• Log P: 2.7595878
• 摩尔折射率: 94.041 cm^3
• 极化性: 36.414135 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.06
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5