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

• ChemBase编号: 683345
• 分子式: C20H37N3O3
• 平均质量: 367.52608
• 单一同位素质量: 367.28349206
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)CCCO)CCCN(C1CCCCC1)C
• Canonical SMILES: OCCCN1CCC2(CC1)CN(C(=O)O2)CCCN(C1CCCCC1)C
• InChI: InChI=1S/C20H37N3O3/c1-21(18-7-3-2-4-8-18)11-5-13-23-17-20(26-19(23)25)9-14-22(15-10-20)12-6-16-24/h18,24H,2-17H2,1H3
• InChIKey: OGYZPNVIHDWXHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.933374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.4235473
• LogD (pH = 7.4): -3.008062
• Log P: 1.0631374
• 摩尔折射率: 104.311 cm^3
• 极化性: 40.955414 Å^3

Provided by Chembridge

• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.69