1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-(morpholin-4-yl)butan-1-one

• ChemBase编号: 654330
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C(=O)CCCN2CCOCC2)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCCN1CCOCC1
• InChI: InChI=1S/C24H37N3O2/c1-21-5-2-6-22(17-21)18-26-11-4-8-24(19-26)9-12-27(20-24)23(28)7-3-10-25-13-15-29-16-14-25/h2,5-6,17H,3-4,7-16,18-20H2,1H3
• InChIKey: VORCEGZNKJEZEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-(morpholin-4-yl)butan-1-one
• 别名: 7-(3-methylbenzyl)-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): -2.5162368
• LogD (pH = 7.4): 0.54647225
• Log P: 2.4014125
• 摩尔折射率: 118.6526 cm^3
• 极化性: 46.170628 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: 3.16
• LOG S: -1.45
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6