3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 750840
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: N1(C(=O)CCSc2cc3c(OCCO3)cc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H26N2O3S/c1-20-11-14-2-3-15(13-20)21(12-14)19(22)6-9-25-16-4-5-17-18(10-16)24-8-7-23-17/h4-5,10,14-15H,2-3,6-9,11-13H2,1H3/t14-,15+/m0/s1
• InChIKey: FYYTXOGAGVPFNM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanoyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Log P: 1.7834288
• 摩尔折射率: 100.0946 cm^3
• 极化性: 39.217255 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1091719
• LogD (pH = 7.4): 0.6383203

Provided by Chembridge

• Log P: 3.12
• LOG S: -4.51
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0