3-{3-[cyclohexyl(methyl)amino]propyl}-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 549699
• 分子式: C21H35N5O3
• 平均质量: 405.5343
• 单一同位素质量: 405.27399001
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nnc(o1)C)CC2)CCCN(C1CCCCC1)C
• Canonical SMILES: CN(C1CCCCC1)CCCN1CC2(OC1=O)CCN(CC2)Cc1nnc(o1)C
• InChI: InChI=1S/C21H35N5O3/c1-17-22-23-19(28-17)15-25-13-9-21(10-14-25)16-26(20(27)29-21)12-6-11-24(2)18-7-4-3-5-8-18/h18H,3-16H2,1-2H3
• InChIKey: BLWRPVASQDKJPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[cyclohexyl(methyl)amino]propyl}-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[cyclohexyl(methyl)amino]propyl}-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[cyclohexyl(methyl)amino]propyl}-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.0921574
• LogD (pH = 7.4): -2.2560196
• Log P: 0.59542364
• 摩尔折射率: 112.4592 cm^3
• 极化性: 43.14318 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.45
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7