2-(cyclopropylmethyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 407631
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(CC2CC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)CC1CC1
• InChI: InChI=1S/C20H28N2O2/c1-24-18-5-2-4-17(12-18)14-22-10-3-8-20(19(22)23)9-11-21(15-20)13-16-6-7-16/h2,4-5,12,16H,3,6-11,13-15H2,1H3
• InChIKey: KQHPSNWLLDSTTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopropylmethyl)-7-(3-methoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9954948
• LogD (pH = 7.4): -0.40321612
• Log P: 2.4894576
• 摩尔折射率: 95.6188 cm^3
• 极化性: 37.332314 Å^3
• 极化表面积: 32.78 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: 2.58
• LOG S: -2.2
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4