9-[2-(methylamino)pyridine-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 436877
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(ncc1)NC)CC2)C1CN(CC1)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCN(C1)C
• InChI: InChI=1S/C21H31N5O2/c1-22-18-13-16(4-9-23-18)20(28)25-11-7-21(8-12-25)6-3-19(27)26(15-21)17-5-10-24(2)14-17/h4,9,13,17H,3,5-8,10-12,14-15H2,1-2H3,(H,22,23)
• InChIKey: YXGIMXUSTYODKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(methylamino)pyridine-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(methylamino)pyridine-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(methylamino)isonicotinoyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.752995
• LogD (pH = 7.4): -0.89086354
• Log P: -0.027808797
• 摩尔折射率: 111.028 cm^3
• 极化性: 41.586174 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.55
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3