3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[4-(methylsulfanyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 493578
• 分子式: C21H31N3O4S
• 平均质量: 421.55354
• 单一同位素质量: 421.20352749
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ccc(SC)cc1)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(cc1)SC)C
• InChI: InChI=1S/C21H31N3O4S/c1-22(14-15-27-2)12-13-24-16-21(28-20(24)26)8-10-23(11-9-21)19(25)17-4-6-18(29-3)7-5-17/h4-7H,8-16H2,1-3H3
• InChIKey: PDKUWRNKZZYDQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[4-(methylsulfanyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[4-(methylsulfanyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[4-(methylthio)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0614719
• LogD (pH = 7.4): 0.71042216
• Log P: 1.4963597
• 摩尔折射率: 116.0178 cm^3
• 极化性: 44.669174 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -3.0
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8