3-hexyl-8-(4-methylpyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 418727
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(ccnc1)C)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnccc1C
• InChI: InChI=1S/C20H29N3O3/c1-3-4-5-6-11-23-15-20(26-19(23)25)8-12-22(13-9-20)18(24)17-14-21-10-7-16(17)2/h7,10,14H,3-6,8-9,11-13,15H2,1-2H3
• InChIKey: BUYNZQNOVKZFQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-(4-methylpyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-(4-methylpyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[(4-methylpyridin-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3587542
• LogD (pH = 7.4): 2.4046333
• Log P: 2.405259
• 摩尔折射率: 100.1562 cm^3
• 极化性: 38.427265 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.07
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6