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

• ChemBase编号: 747514
• 分子式: C22H30N2O3S
• 平均质量: 402.5502
• 单一同位素质量: 402.19771383
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1scc(C#CCO)c1)CC2)CC1OCCC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C22H30N2O3S/c25-11-1-3-18-13-20(28-16-18)15-23-9-7-22(8-10-23)6-5-21(26)24(17-22)14-19-4-2-12-27-19/h13,16,19,25H,2,4-12,14-15,17H2
• InChIKey: CNDDXQNVZOJYNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.091496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2284689
• LogD (pH = 7.4): 0.45830804
• Log P: 1.8371506
• 摩尔折射率: 109.3552 cm^3
• 极化性: 42.892006 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.45
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6