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

• ChemBase编号: 588759
• 分子式: C20H36N4O3S
• 平均质量: 412.58984
• 单一同位素质量: 412.25081203
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCSC)CC2)CCCN1CC(CC1)N(C)C
• Canonical SMILES: CSCCC(=O)N1CCC2(CC1)OC(=O)N(C2)CCCN1CCC(C1)N(C)C
• InChI: InChI=1S/C20H36N4O3S/c1-21(2)17-5-11-22(15-17)9-4-10-24-16-20(27-19(24)26)7-12-23(13-8-20)18(25)6-14-28-3/h17H,4-16H2,1-3H3
• InChIKey: QPTMOYRWUDKKOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-[3-(methylsulfanyl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-[3-(methylsulfanyl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-[3-(methylthio)propanoyl]-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): -3.4585662
• LogD (pH = 7.4): -2.0530982
• Log P: 0.14589313
• 摩尔折射率: 114.0772 cm^3
• 极化性: 44.61714 Å^3
• 极化表面积: 56.33 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: 1.11
• LOG S: -3.16
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 8