2-[2-(dimethylamino)ethyl]-9-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 401360
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)c2cc(n(c2C)C)C)CCC1=O)C
• InChI: InChI=1S/C21H34N4O2/c1-16-14-18(17(2)23(16)5)20(27)24-10-8-21(9-11-24)7-6-19(26)25(15-21)13-12-22(3)4/h14H,6-13,15H2,1-5H3
• InChIKey: QVJSJRLBJSRNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(1,2,5-trimethylpyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9775681
• LogD (pH = 7.4): -0.22225429
• Log P: 0.87710893
• 摩尔折射率: 110.0659 cm^3
• 极化性: 41.38108 Å^3
• 极化表面积: 48.79 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: 3
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.53
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4