9-(2-methoxyethyl)-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 753310
• 分子式: C19H32N4O4
• 平均质量: 380.48178
• 单一同位素质量: 380.24235552
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C19H32N4O4/c1-20-10-11-23(18(26)14-22-8-3-4-16(22)24)15-19(20)6-5-17(25)21(9-7-19)12-13-27-2/h3-15H2,1-2H3
• InChIKey: PICWGLJNGLDBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-[(2-oxopyrrolidin-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 19.44793
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.1280203
• LogD (pH = 7.4): -2.4153788
• Log P: -1.921359
• 摩尔折射率: 101.5592 cm^3
• 极化性: 39.441063 Å^3
• 极化表面积: 73.4 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: 5
• 质子供体: 0
• Log P: -0.49
• LOG S: -2.87
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5