2-(1-methylpyrrolidin-3-yl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 609798
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cscc1)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)Cc2cscc2)CCC1=O
• InChI: InChI=1S/C19H29N3OS/c1-20-8-3-17(13-20)22-15-19(5-2-18(22)23)6-9-21(10-7-19)12-16-4-11-24-14-16/h4,11,14,17H,2-3,5-10,12-13,15H2,1H3
• InChIKey: JHGXPDKUIZULGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpyrrolidin-3-yl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(1-methylpyrrolidin-3-yl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(1-methylpyrrolidin-3-yl)-9-(3-thienylmethyl)-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): -4.18199
• LogD (pH = 7.4): -0.73543465
• Log P: 1.5464742
• 摩尔折射率: 99.4543 cm^3
• 极化性: 38.672375 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.31
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3