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

• ChemBase编号: 542055
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CN(CC3)C)CC2)cc(sc1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2csc(c2)C)CCC1=O
• InChI: InChI=1S/C20H29N3O2S/c1-15-11-16(13-26-15)19(25)22-9-6-20(7-10-22)5-3-18(24)23(14-20)17-4-8-21(2)12-17/h11,13,17H,3-10,12,14H2,1-2H3
• InChIKey: NUNZFOURTASSJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpyrrolidin-3-yl)-9-(5-methylthiophene-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(1-methylpyrrolidin-3-yl)-9-(5-methylthiophene-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(1-methylpyrrolidin-3-yl)-9-[(5-methyl-3-thienyl)carbonyl]-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): -1.087003
• LogD (pH = 7.4): 0.68713105
• Log P: 1.5489308
• 摩尔折射率: 104.8397 cm^3
• 极化性: 39.933125 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.15
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2