9-(1-methyl-1H-imidazole-2-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 677640
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CN(CC3)C)CC2)n(ccn1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2nccn2C)CCC1=O
• InChI: InChI=1S/C19H29N5O2/c1-21-9-4-15(13-21)24-14-19(5-3-16(24)25)6-10-23(11-7-19)18(26)17-20-8-12-22(17)2/h8,12,15H,3-7,9-11,13-14H2,1-2H3
• InChIKey: FLEJUUCZZOVBBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-methyl-1H-imidazole-2-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1-methylimidazole-2-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-methyl-1H-imidazol-2-yl)carbonyl]-2-(1-methylpyrrolidin-3-yl)-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): -3.0322
• LogD (pH = 7.4): -1.2564415
• Log P: -0.3946211
• 摩尔折射率: 100.0063 cm^3
• 极化性: 38.102364 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.8
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2