2-cyclopentyl-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 833906
• 分子式: C19H28N2OS
• 平均质量: 332.50342
• 单一同位素质量: 332.19223453
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cscc1)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C19H28N2OS/c22-18-5-7-19(15-21(18)17-3-1-2-4-17)8-10-20(11-9-19)13-16-6-12-23-14-16/h6,12,14,17H,1-5,7-11,13,15H2
• InChIKey: HTKFERYYBZHPIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-(3-thienylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.15820199
• LogD (pH = 7.4): 1.5142205
• Log P: 2.9343297
• 摩尔折射率: 95.2818 cm^3
• 极化性: 37.145092 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.29
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3