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

• ChemBase编号: 755045
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C(=O)CCc2ccncc2)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCc1ccncc1
• InChI: InChI=1S/C24H31N3O/c1-20-4-2-5-22(16-20)17-26-14-3-10-24(18-26)11-15-27(19-24)23(28)7-6-21-8-12-25-13-9-21/h2,4-5,8-9,12-13,16H,3,6-7,10-11,14-15,17-19H2,1H3
• InChIKey: LNCADTSTLLLPQO-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}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 7-(3-methylbenzyl)-2-[3-(4-pyridinyl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.07199904
• LogD (pH = 7.4): 1.6182393
• Log P: 3.2639766
• 摩尔折射率: 113.8607 cm^3
• 极化性: 44.183155 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.6
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5