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

• ChemBase编号: 672326
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(O)ccc1)CC2)CCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cccc(c1)O)C
• InChI: InChI=1S/C22H32N4O4/c1-23(2)18-6-9-24(15-18)12-13-26-16-22(30-21(26)29)7-10-25(11-8-22)20(28)17-4-3-5-19(27)14-17/h3-5,14,18,27H,6-13,15-16H2,1-2H3
• InChIKey: DZFJBJWLMNBPDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(3-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(3-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(3-hydroxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 8.736407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8517365
• LogD (pH = 7.4): -1.4508615
• Log P: -0.3610747
• 摩尔折射率: 114.782 cm^3
• 极化性: 44.179714 Å^3
• 极化表面积: 76.56 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: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.99
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 5