2-(3-methoxypropyl)-8-[2-(methylamino)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 466100
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cc(ncc1)NC)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C19H28N4O3/c1-20-16-12-15(4-7-21-16)18(25)22-9-5-19(6-10-22)13-17(24)23(14-19)8-3-11-26-2/h4,7,12H,3,5-6,8-11,13-14H2,1-2H3,(H,20,21)
• InChIKey: PZGSHEBZRORGCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-[2-(methylamino)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-[2-(methylamino)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[2-(methylamino)isonicotinoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

Provided by Chembridge

• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.2

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5154926
• LogD (pH = 7.4): -0.42749467
• Log P: -0.4262396
• 摩尔折射率: 101.7502 cm^3
• 极化性: 37.81842 Å^3
• 极化表面积: 74.77 Å^2