8-(dimethyl-1,3-thiazole-5-carbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 750305
• 分子式: C19H30N4O4S
• 平均质量: 410.5309
• 单一同位素质量: 410.19877646
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCN(CCOC)C)CC2)c(nc(s1)C)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1sc(nc1C)C)C
• InChI: InChI=1S/C19H30N4O4S/c1-14-16(28-15(2)20-14)17(24)22-7-5-19(6-8-22)13-23(18(25)27-19)10-9-21(3)11-12-26-4/h5-13H2,1-4H3
• InChIKey: ZRMWFFIZMHAAGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(dimethyl-1,3-thiazole-5-carbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(dimethyl-1,3-thiazole-5-carbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6441114
• LogD (pH = 7.4): -0.87212896
• Log P: -0.086190276
• 摩尔折射率: 107.2836 cm^3
• 极化性: 41.178272 Å^3
• 极化表面积: 75.21 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: 6
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.95
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7