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

• ChemBase编号: 474914
• 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(CC1)C1CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C1CCC1
• InChI: InChI=1S/C20H28N2O2/c1-24-18-8-2-5-16(13-18)14-21-11-4-9-20(19(21)23)10-12-22(15-20)17-6-3-7-17/h2,5,8,13,17H,3-4,6-7,9-12,14-15H2,1H3
• InChIKey: KSUNHOUQGRIOQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclobutyl-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-cyclobutyl-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): -0.8564624
• LogD (pH = 7.4): -0.113207884
• Log P: 2.6190135
• 摩尔折射率: 95.489 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.33
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3