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

• ChemBase编号: 671661
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ncccc1C)CC2)CCCN(C1CCCCC1)C
• Canonical SMILES: CN(C1CCCCC1)CCCN1CC2(OC1=O)CCN(CC2)Cc1ncccc1C
• InChI: InChI=1S/C24H38N4O2/c1-20-8-6-13-25-22(20)18-27-16-11-24(12-17-27)19-28(23(29)30-24)15-7-14-26(2)21-9-4-3-5-10-21/h6,8,13,21H,3-5,7,9-12,14-19H2,1-2H3
• InChIKey: FZZWLBDRSDKSKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6527534
• LogD (pH = 7.4): -0.32256424
• Log P: 2.7949736
• 摩尔折射率: 120.128 cm^3
• 极化性: 47.10852 Å^3
• 极化表面积: 48.91 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -2.81
• 极化表面积: 48.91 Å^2