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

• ChemBase编号: 609822
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(CC1)C1CCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)C1CCC1
• InChI: InChI=1S/C21H30N2O3/c1-25-18-9-3-6-16(19(18)26-2)14-22-12-5-10-21(20(22)24)11-13-23(15-21)17-7-4-8-17/h3,6,9,17H,4-5,7-8,10-15H2,1-2H3
• InChIKey: RJUBWGXOEDRSPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclobutyl-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-cyclobutyl-7-(2,3-dimethoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0123554
• LogD (pH = 7.4): -0.24611562
• Log P: 2.4613423
• 摩尔折射率: 101.9522 cm^3
• 极化性: 39.849934 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.25
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3