3-[methyl({3-[3-(3-methylphenoxy)azetidin-1-yl]-3-oxopropyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 632818
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)CC(N(CCC(=O)N2CC(C2)Oc2cc(ccc2)C)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CCC(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C18H26N2O4S/c1-14-4-3-5-16(10-14)24-17-11-20(12-17)18(21)6-8-19(2)15-7-9-25(22,23)13-15/h3-5,10,15,17H,6-9,11-13H2,1-2H3
• InChIKey: RNHWWIMOTXEZGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({3-[3-(3-methylphenoxy)azetidin-1-yl]-3-oxopropyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[methyl({3-[3-(3-methylphenoxy)azetidin-1-yl]-3-oxopropyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)methyl{3-[3-(3-methylphenoxy)-1-azetidinyl]-3-oxopropyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2041
• LogD (pH = 7.4): 0.20512095
• Log P: 0.37137178
• 摩尔折射率: 96.2333 cm^3
• 极化性: 38.50188 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.31
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6