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

• ChemBase编号: 783314
• 分子式: C17H30N4O4
• 平均质量: 354.4445
• 单一同位素质量: 354.22670546
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CO)CC2)CCN1CC(CC1)N(C)C
• Canonical SMILES: OCC(=O)N1CCC2(CC1)OC(=O)N(C2)CCN1CCC(C1)N(C)C
• InChI: InChI=1S/C17H30N4O4/c1-18(2)14-3-6-19(11-14)9-10-21-13-17(25-16(21)24)4-7-20(8-5-17)15(23)12-22/h14,22H,3-13H2,1-2H3
• InChIKey: RWTDPFVGYQWPMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.632821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.2393856
• LogD (pH = 7.4): -3.8775077
• Log P: -1.7894579
• 摩尔折射率: 93.8328 cm^3
• 极化性: 36.694023 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: -0.76
• LOG S: -2.44
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 5