9-{2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl}-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 448952
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN1CC(CC1)N(C)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)CN2CCC(C2)N(C)C)CCC1=O
• InChI: InChI=1S/C19H34N4O2/c1-4-22-15-19(7-5-17(22)24)8-11-23(12-9-19)18(25)14-21-10-6-16(13-21)20(2)3/h16H,4-15H2,1-3H3
• InChIKey: UUYQBGHZSMRRKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl}-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl}-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[3-(dimethylamino)-1-pyrrolidinyl]acetyl}-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.797969
• LogD (pH = 7.4): -2.2746224
• Log P: -0.48324
• 摩尔折射率: 100.1847 cm^3
• 极化性: 39.00971 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.2
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4