2-methyl-9-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 580360
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1scc(c1)CN1CCCC1)CC2)C
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C20H31N3OS/c1-21-16-20(5-4-19(21)24)6-10-23(11-7-20)14-18-12-17(15-25-18)13-22-8-2-3-9-22/h12,15H,2-11,13-14,16H2,1H3
• InChIKey: SJYYWUKEOUWREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]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): -3.85779
• LogD (pH = 7.4): -0.5438027
• Log P: 2.0592616
• 摩尔折射率: 104.7364 cm^3
• 极化性: 40.512928 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.2
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4