1-(3-{3-[cyclohexyl(methyl)amino]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide

• ChemBase编号: 782804
• 分子式: C22H36N4O4
• 平均质量: 420.54564
• 单一同位素质量: 420.27365565
• SMILES: C1(C(=O)N2CCC3(OC(=O)N(C3)CCCN(C3CCCCC3)C)CC2)(CC1)C(=O)N
• Canonical SMILES: CN(C1CCCCC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C22H36N4O4/c1-24(17-6-3-2-4-7-17)12-5-13-26-16-21(30-20(26)29)10-14-25(15-11-21)19(28)22(8-9-22)18(23)27/h17H,2-16H2,1H3,(H2,23,27)
• InChIKey: CHNGDQLWXQJZAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[cyclohexyl(methyl)amino]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(3-{3-[cyclohexyl(methyl)amino]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide
• 别名: 1-[(3-{3-[cyclohexyl(methyl)amino]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)carbonyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.636103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.837606
• LogD (pH = 7.4): -2.1343815
• Log P: 0.6407345
• 摩尔折射率: 112.8641 cm^3
• 极化性: 44.22356 Å^3
• 极化表面积: 96.18 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -3.06
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 7