N-[(8-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide

• ChemBase编号: 449482
• 分子式: C22H35N3O2S
• 平均质量: 405.5972
• 单一同位素质量: 405.24499838
• SMILES: c1(cc(sc1)CN1CCC2(OC(CNC(=O)C)CC2)CC1)CN1CCCCC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C22H35N3O2S/c1-18(26)23-14-20-5-6-22(27-20)7-11-25(12-8-22)16-21-13-19(17-28-21)15-24-9-3-2-4-10-24/h13,17,20H,2-12,14-16H2,1H3,(H,23,26)
• InChIKey: FYORVTCQWZEYKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• IUPAC传统名: N-[(8-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• 别名: N-[(8-{[4-(1-piperidinylmethyl)-2-thienyl]methyl}-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.73637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.739545
• LogD (pH = 7.4): -0.40476856
• Log P: 1.9916689
• 摩尔折射率: 115.1452 cm^3
• 极化性: 44.890553 Å^3
• 极化表面积: 44.81 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: 2.24
• LOG S: -3.2
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6