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

• ChemBase编号: 571410
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: N1(C(=O)CCSC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: CSCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H28N2O2S/c1-23-18-7-4-15(5-8-18)11-20-12-16-3-6-17(14-20)21(13-16)19(22)9-10-24-2/h4-5,7-8,16-17H,3,6,9-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: OUUBGZHQKNNDEU-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(methylsulfanyl)propan-1-one
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[3-(methylthio)propanoyl]-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): -0.32600132
• LogD (pH = 7.4): 1.4397819
• Log P: 2.4592147
• 摩尔折射率: 100.2878 cm^3
• 极化性: 39.27918 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.04
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6