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

• ChemBase编号: 657146
• 分子式: C21H38N4O3
• 平均质量: 394.55142
• 单一同位素质量: 394.2943911
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H](NC)C)CC2)CCCN(C1CCCCC1)C
• Canonical SMILES: CN[C@H](C(=O)N1CCC2(CC1)CN(C(=O)O2)CCCN(C1CCCCC1)C)C
• InChI: InChI=1S/C21H38N4O3/c1-17(22-2)19(26)24-14-10-21(11-15-24)16-25(20(27)28-21)13-7-12-23(3)18-8-5-4-6-9-18/h17-18,22H,4-16H2,1-3H3/t17-/m0/s1
• InChIKey: XJCRTEMCOZMBIZ-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.4993978
• LogD (pH = 7.4): -3.296199
• Log P: 0.9973888
• 摩尔折射率: 110.0527 cm^3
• 极化性: 43.3915 Å^3
• 极化表面积: 65.12 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: 2.24
• LOG S: -3.99
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7