3-(pentan-2-yl)-8-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 686946
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H]1CC[C@@H](CC1)O)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)[C@@H]1CC[C@@H](CC1)O)C
• InChI: InChI=1S/C19H32N2O4/c1-3-4-14(2)21-13-19(25-18(21)24)9-11-20(12-10-19)17(23)15-5-7-16(22)8-6-15/h14-16,22H,3-13H2,1-2H3/t14?,15-,16+
• InChIKey: XJKAHCCBFGPOKJ-MQVJKMGUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pentan-2-yl)-8-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(pentan-2-yl)-8-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(cis-4-hydroxycyclohexyl)carbonyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5095556
• LogD (pH = 7.4): 1.5095569
• Log P: 1.5095569
• 摩尔折射率: 94.6899 cm^3
• 极化性: 37.301556 Å^3
• 极化表面积: 70.08 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: 2.26
• LOG S: -3.7
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4