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

• ChemBase编号: 658084
• 分子式: C17H32N4O2
• 平均质量: 324.46158
• 单一同位素质量: 324.25252628
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C)CCCN1CC(CC1)N(C)C
• Canonical SMILES: CN1CCC2(CC1)OC(=O)N(C2)CCCN1CCC(C1)N(C)C
• InChI: InChI=1S/C17H32N4O2/c1-18(2)15-5-10-20(13-15)8-4-9-21-14-17(23-16(21)22)6-11-19(3)12-7-17/h15H,4-14H2,1-3H3
• InChIKey: AMSNSYSCOSYYKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-methyl-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): -6.6378107
• LogD (pH = 7.4): -3.4852178
• Log P: -0.13914451
• 摩尔折射率: 92.7248 cm^3
• 极化性: 36.335384 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -1.28
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5