N-methyl-2-[3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propanamide

• ChemBase编号: 705018
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(C(C(=O)NC)C)CC2)Cc1cnccc1
• Canonical SMILES: CNC(=O)C(N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1)C
• InChI: InChI=1S/C19H28N4O2/c1-15(18(25)20-2)22-10-7-19(8-11-22)6-5-17(24)23(14-19)13-16-4-3-9-21-12-16/h3-4,9,12,15H,5-8,10-11,13-14H2,1-2H3,(H,20,25)
• InChIKey: LPWIVWANTOUHCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propanamide
• IUPAC传统名: N-methyl-2-[3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propanamide
• 别名: N-methyl-2-[3-oxo-2-(3-pyridinylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.6944065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4680753
• LogD (pH = 7.4): -0.63590914
• Log P: 0.0449945
• 摩尔折射率: 96.9033 cm^3
• 极化性: 37.696697 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -0.76
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4