9-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 334079
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: c1(C(=O)N2CCC3(CC2)CCOCC3)oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C21H32N2O3/c1-2-18-17(16-22-9-3-4-10-22)15-19(26-18)20(24)23-11-5-21(6-12-23)7-13-25-14-8-21/h15H,2-14,16H2,1H3
• InChIKey: LWRRCGKXQICRHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.56509304
• LogD (pH = 7.4): 1.2078949
• Log P: 2.015679
• 摩尔折射率: 103.7931 cm^3
• 极化性: 39.45419 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.5
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4