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

• ChemBase编号: 553823
• 分子式: C23H42N4O2
• 平均质量: 406.60518
• 单一同位素质量: 406.3307766
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCCCCC1)CCCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCCN1CC2(OC1=O)CCN(CC2)C1CCCCCC1)C
• InChI: InChI=1S/C23H42N4O2/c1-24(2)21-10-15-25(18-21)13-7-14-27-19-23(29-22(27)28)11-16-26(17-12-23)20-8-5-3-4-6-9-20/h20-21H,3-19H2,1-2H3
• InChIKey: GYNLTHRXMABIDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cycloheptyl-3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-cycloheptyl-3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-cycloheptyl-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): -4.955121
• LogD (pH = 7.4): -2.601893
• Log P: 2.1046946
• 摩尔折射率: 118.34 cm^3
• 极化性: 46.656128 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: 3.47
• LOG S: -4.12
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6