1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(morpholin-4-yl)propan-1-one

• ChemBase编号: 761238
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)CCN2CCOCC2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)CCN1CCOCC1)OC
• InChI: InChI=1S/C19H28N2O4/c1-23-16-3-4-18(24-2)17(13-16)15-5-8-21(14-15)19(22)6-7-20-9-11-25-12-10-20/h3-4,13,15H,5-12,14H2,1-2H3
• InChIKey: SNABGCMETHEYEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(morpholin-4-yl)propan-1-one
• 别名: 4-{3-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7235205
• LogD (pH = 7.4): 0.7276723
• Log P: 0.9163063
• 摩尔折射率: 96.4962 cm^3
• 极化性: 37.59665 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.94
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6