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

• ChemBase编号: 440699
• 分子式: C22H40N4O2
• 平均质量: 392.5786
• 单一同位素质量: 392.31512654
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCCCC1)CCCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCCN1CC2(OC1=O)CCN(CC2)C1CCCCC1)C
• InChI: InChI=1S/C22H40N4O2/c1-23(2)20-9-14-24(17-20)12-6-13-26-18-22(28-21(26)27)10-15-25(16-11-22)19-7-4-3-5-8-19/h19-20H,3-18H2,1-2H3
• InChIKey: KKUMVYSJMPMILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclohexyl-3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-cyclohexyl-3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-cyclohexyl-3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-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): -5.37064
• LogD (pH = 7.4): -2.8382483
• Log P: 1.660126
• 摩尔折射率: 113.739 cm^3
• 极化性: 44.81391 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.53
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6