3-ethyl-8-(2-methyl-1,3-benzothiazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 569131
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc3nc(sc3cc1)C)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H21N3O3S/c1-3-20-11-18(24-17(20)23)6-8-21(9-7-18)16(22)13-4-5-15-14(10-13)19-12(2)25-15/h4-5,10H,3,6-9,11H2,1-2H3
• InChIKey: JOKKZBXDWYHGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-(2-methyl-1,3-benzothiazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-(2-methyl-1,3-benzothiazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5163995
• LogD (pH = 7.4): 1.5165701
• Log P: 1.5165722
• 摩尔折射率: 94.4563 cm^3
• 极化性: 37.256145 Å^3
• 极化表面积: 62.74 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: 1.4
• LOG S: -3.02
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2