3-methyl-9-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 623186
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(C(=O)N2CCC3(CCN(CC3)C)CCC2)oc(cc1)CN1CCCC1
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C21H33N3O2/c1-22-14-8-21(9-15-22)7-4-13-24(16-10-21)20(25)19-6-5-18(26-19)17-23-11-2-3-12-23/h5-6H,2-4,7-17H2,1H3
• InChIKey: DDWOCUXTYJUTJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-9-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 3-methyl-9-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3,9-diazaspiro[5.6]dodecane
• 别名: 3-methyl-9-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.1061783
• LogD (pH = 7.4): -1.4501504
• Log P: 1.7237849
• 摩尔折射率: 105.5735 cm^3
• 极化性: 40.359406 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 3
• 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: 39.93 Å^2
• 可自由旋转的化学键: 3