3-methyl-8-[2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 686328
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: N1(CC(=O)N2CCC3(OC(=O)N(C3)C)CC2)C(=O)CSc2c1cccc2
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)C)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C18H21N3O4S/c1-19-12-18(25-17(19)24)6-8-20(9-7-18)15(22)10-21-13-4-2-3-5-14(13)26-11-16(21)23/h2-5H,6-12H2,1H3
• InChIKey: XBUWUSRWRCFPPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[2-(3-oxo-2H-1,4-benzothiazin-4-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 4-[2-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.280516
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.16313729
• LogD (pH = 7.4): -0.16313729
• Log P: -0.16313729
• 摩尔折射率: 97.351 cm^3
• 极化性: 37.660538 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.23
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2