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

• ChemBase编号: 427784
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1sc(cc1)C)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2ccc(s2)C)CCC1=O
• InChI: InChI=1S/C20H29N3O2S/c1-15-3-4-17(26-15)19(25)22-11-8-20(9-12-22)7-5-18(24)23(14-20)16-6-10-21(2)13-16/h3-4,16H,5-14H2,1-2H3
• InChIKey: LENXKOOYHPVMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpyrrolidin-3-yl)-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(1-methylpyrrolidin-3-yl)-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(1-methylpyrrolidin-3-yl)-9-[(5-methyl-2-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): -0.95456344
• LogD (pH = 7.4): 0.8195705
• Log P: 1.6813701
• 摩尔折射率: 104.6238 cm^3
• 极化性: 39.93855 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: 1.62
• LOG S: -3.32
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2