3-methyl-7-[2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 492575
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C17H19N3O4S/c1-18-10-17(24-16(18)23)7-4-8-19(11-17)14(21)9-20-15(22)12-5-2-3-6-13(12)25-20/h2-3,5-6H,4,7-11H2,1H3
• InChIKey: YCIOBCSIELVAFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[(3-oxo-1,2-benzisothiazol-2(3H)-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.999228
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.78263944
• LogD (pH = 7.4): 0.78263944
• Log P: 0.78263944
• 摩尔折射率: 91.1511 cm^3
• 极化性: 35.62539 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: 1.27
• LOG S: -2.92
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 2