3-methyl-8-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 348282
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1scc(c1)CN1CCCCC1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C19H29N3O2S/c1-20-15-19(24-18(20)23)5-9-22(10-6-19)13-17-11-16(14-25-17)12-21-7-3-2-4-8-21/h11,14H,2-10,12-13,15H2,1H3
• InChIKey: DCWBDIXOYUVDCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1366644
• LogD (pH = 7.4): 0.2605459
• Log P: 2.2445223
• 摩尔折射率: 101.4418 cm^3
• 极化性: 39.371746 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.73
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4