3-{3-[cyclohexyl(methyl)amino]propyl}-8-(2-hydroxypropanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 675287
• 分子式: C20H35N3O4
• 平均质量: 381.5096
• 单一同位素质量: 381.26275662
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(O)C)CC2)CCCN(C1CCCCC1)C
• Canonical SMILES: CC(C(=O)N1CCC2(CC1)CN(C(=O)O2)CCCN(C1CCCCC1)C)O
• InChI: InChI=1S/C20H35N3O4/c1-16(24)18(25)22-13-9-20(10-14-22)15-23(19(26)27-20)12-6-11-21(2)17-7-4-3-5-8-17/h16-17,24H,3-15H2,1-2H3
• InChIKey: ORUPYYVCRJYOGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[cyclohexyl(methyl)amino]propyl}-8-(2-hydroxypropanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[cyclohexyl(methyl)amino]propyl}-8-(2-hydroxypropanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[cyclohexyl(methyl)amino]propyl}-8-lactoyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.475378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8066504
• LogD (pH = 7.4): -2.103426
• Log P: 0.67169017
• 摩尔折射率: 103.6206 cm^3
• 极化性: 40.665775 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.65
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6