2-(1-methylpyrrolidin-3-yl)-9-[(5-propylfuran-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 443000
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1oc(cc1)CCC)CC2)C1CN(CC1)C
• Canonical SMILES: CCCc1ccc(o1)CN1CCC2(CC1)CCC(=O)N(C2)C1CCN(C1)C
• InChI: InChI=1S/C22H35N3O2/c1-3-4-19-5-6-20(27-19)16-24-13-10-22(11-14-24)9-7-21(26)25(17-22)18-8-12-23(2)15-18/h5-6,18H,3-4,7-17H2,1-2H3
• InChIKey: XHQHUPIIIDWNOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpyrrolidin-3-yl)-9-[(5-propylfuran-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(1-methylpyrrolidin-3-yl)-9-[(5-propylfuran-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(1-methylpyrrolidin-3-yl)-9-[(5-propyl-2-furyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.59243
• LogD (pH = 7.4): -0.08574658
• Log P: 1.9929314
• 摩尔折射率: 109.0141 cm^3
• 极化性: 42.33569 Å^3
• 极化表面积: 39.93 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: 2.84
• LOG S: -4.35
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5