N-(1,1-dioxo-1λ6-thiolan-3-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 747978
• 分子式: C17H28N6O3S
• 平均质量: 396.50762
• 单一同位素质量: 396.19435979
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(C1CS(=O)(=O)CC1)CC=C
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)C(=O)Cn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C17H28N6O3S/c1-3-7-22(15-6-10-27(25,26)13-15)17(24)12-23-16(18-19-20-23)11-21-8-4-14(2)5-9-21/h3,14-15H,1,4-13H2,2H3
• InChIKey: UEBJGFUPGPBRCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.984633
• LogD (pH = 7.4): -0.8673341
• Log P: -0.8656136
• 摩尔折射率: 115.5088 cm^3
• 极化性: 40.143997 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.42
• LOG S: -0.61
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 7