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

• ChemBase编号: 605630
• 分子式: C21H38N4O2
• 平均质量: 378.55202
• 单一同位素质量: 378.29947648
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCCC1)CCCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCCN1CC2(OC1=O)CCN(CC2)C1CCCC1)C
• InChI: InChI=1S/C21H38N4O2/c1-22(2)19-8-13-23(16-19)11-5-12-25-17-21(27-20(25)26)9-14-24(15-10-21)18-6-3-4-7-18/h18-19H,3-17H2,1-2H3
• InChIKey: VPCPUYJBQCMGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopentyl-3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-cyclopentyl-3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-cyclopentyl-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): -5.7714434
• LogD (pH = 7.4): -3.0730321
• Log P: 1.2155573
• 摩尔折射率: 109.138 cm^3
• 极化性: 42.972065 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: 2.34
• LOG S: -2.95
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6