3-methyl-7-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 845392
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C1(=O)N(CC2(O1)CN(C1CCN(C(=O)c3ccncc3)CC1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C19H26N4O3/c1-21-13-19(26-18(21)25)7-2-10-23(14-19)16-5-11-22(12-6-16)17(24)15-3-8-20-9-4-15/h3-4,8-9,16H,2,5-7,10-14H2,1H3
• InChIKey: STJZKTLXFQHMFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-(1-isonicotinoyl-4-piperidinyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9765904
• LogD (pH = 7.4): -1.3292292
• Log P: 0.16301024
• 摩尔折射率: 97.2697 cm^3
• 极化性: 37.474842 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -3.0
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 2