3-[3-(dimethylamino)propyl]-8-{[3-(methylsulfanyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 854074
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(SC)ccc1)CC2)CCCN(C)C
• Canonical SMILES: CSc1cccc(c1)CN1CCC2(CC1)OC(=O)N(C2)CCCN(C)C
• InChI: InChI=1S/C20H31N3O2S/c1-21(2)10-5-11-23-16-20(25-19(23)24)8-12-22(13-9-20)15-17-6-4-7-18(14-17)26-3/h4,6-7,14H,5,8-13,15-16H2,1-3H3
• InChIKey: ASFHPPWLMUELKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-8-{[3-(methylsulfanyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-8-{[3-(methylsulfanyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(dimethylamino)propyl]-8-[3-(methylthio)benzyl]-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): -3.6984255
• LogD (pH = 7.4): -0.49290755
• Log P: 2.2466993
• 摩尔折射率: 109.5106 cm^3
• 极化性: 42.646355 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.38
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7