7-methyl-4-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 690671
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CC1CN(CC1)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CC1CCN(C1)C(C)C
• InChI: InChI=1S/C17H24N2OS/c1-12(2)18-7-6-14(9-18)10-19-15-5-4-13(3)8-16(15)21-11-17(19)20/h4-5,8,12,14H,6-7,9-11H2,1-3H3
• InChIKey: WADLIDGCYXAJMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-[(1-isopropylpyrrolidin-3-yl)methyl]-7-methyl-2H-1,4-benzothiazin-3-one
• 别名: 4-[(1-isopropylpyrrolidin-3-yl)methyl]-7-methyl-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.85984206
• LogD (pH = 7.4): 0.57056314
• Log P: 2.464434
• 摩尔折射率: 90.1622 cm^3
• 极化性: 34.825554 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.22
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3