1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-4-(morpholin-4-yl)butan-1-one

• ChemBase编号: 447185
• 分子式: C23H41N3O2
• 平均质量: 391.59054
• 单一同位素质量: 391.31987757
• SMILES: N1(C(=O)CCCN2CCOCC2)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC1CCCCC1)CCCN1CCOCC1
• InChI: InChI=1S/C23H41N3O2/c27-22(8-4-11-24-14-16-28-17-15-24)26-13-10-23(20-26)9-5-12-25(19-23)18-21-6-2-1-3-7-21/h21H,1-20H2
• InChIKey: RREUKYXGTHYXSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-4-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-4-(morpholin-4-yl)butan-1-one
• 别名: 7-(cyclohexylmethyl)-2-[4-(4-morpholinyl)butanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8880594
• LogD (pH = 7.4): -0.56467843
• Log P: 2.2778013
• 摩尔折射率: 114.7438 cm^3
• 极化性: 45.129665 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -1.3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6