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

• ChemBase编号: 386364
• 分子式: C18H33N5O3
• 平均质量: 367.48632
• 单一同位素质量: 367.25833994
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CNC)CC2)CCN1CC(CC1)N(C)C
• Canonical SMILES: CNCC(=O)N1CCC2(CC1)OC(=O)N(C2)CCN1CCC(C1)N(C)C
• InChI: InChI=1S/C18H33N5O3/c1-19-12-16(24)22-8-5-18(6-9-22)14-23(17(25)26-18)11-10-21-7-4-15(13-21)20(2)3/h15,19H,4-14H2,1-3H3
• InChIKey: NRXAAYGVAVTSHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.8895936
• LogD (pH = 7.4): -4.976254
• Log P: -1.4637594
• 摩尔折射率: 100.2649 cm^3
• 极化性: 39.407665 Å^3
• 极化表面积: 68.36 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: 6
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.78
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6