2-[2-(1-methylpyrrolidin-3-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxamide

• ChemBase编号: 639015
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)CCC2(C1)CCN(c1c(C(=O)N)cccn1)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)c2ncccc2C(=O)N)CCC1=O
• InChI: InChI=1S/C20H29N5O2/c1-23-10-5-15(13-23)25-14-20(6-4-17(25)26)7-11-24(12-8-20)19-16(18(21)27)3-2-9-22-19/h2-3,9,15H,4-8,10-14H2,1H3,(H2,21,27)
• InChIKey: AFACUJDAGAOZJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methylpyrrolidin-3-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[2-(1-methylpyrrolidin-3-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxamide
• 别名: 2-[2-(1-methylpyrrolidin-3-yl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.748386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6256566
• LogD (pH = 7.4): -0.7039713
• Log P: 0.1601048
• 摩尔折射率: 105.4694 cm^3
• 极化性: 39.749485 Å^3
• 极化表面积: 82.77 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: 0.32
• LOG S: -3.49
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 3