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

• ChemBase编号: 476832
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(ccnc1)C)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnccc1C)C
• InChI: InChI=1S/C19H27N3O3/c1-14(2)5-9-22-13-19(25-18(22)24)6-10-21(11-7-19)17(23)16-12-20-8-4-15(16)3/h4,8,12,14H,5-7,9-11,13H2,1-3H3
• InChIKey: ICUKOLXCLZNNNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbutyl)-8-(4-methylpyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(3-methylbutyl)-8-(4-methylpyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(3-methylbutyl)-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): 1.7566359
• LogD (pH = 7.4): 1.8025151
• Log P: 1.8031406
• 摩尔折射率: 95.5028 cm^3
• 极化性: 36.590702 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 1.91
• LOG S: -3.35
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4