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

• ChemBase编号: 535278
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ccccc1)CC2)CCCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccccc1)C
• InChI: InChI=1S/C23H34N4O3/c1-24(2)20-9-14-25(17-20)12-6-13-27-18-23(30-22(27)29)10-15-26(16-11-23)21(28)19-7-4-3-5-8-19/h3-5,7-8,20H,6,9-18H2,1-2H3
• InChIKey: HBLRDEMEOVFBHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-benzoyl-3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-benzoyl-3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-benzoyl-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): -2.6625352
• LogD (pH = 7.4): -1.2570671
• Log P: 0.9419243
• 摩尔折射率: 117.6665 cm^3
• 极化性: 45.397053 Å^3
• 极化表面积: 56.33 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: 0.96
• LOG S: -3.04
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6