8-(1-ethylpiperidin-4-yl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 853783
• 分子式: C20H38N4O3
• 平均质量: 382.54072
• 单一同位素质量: 382.2943911
• SMILES: C1(=O)N(CC2(O1)CCN(C1CCN(CC1)CC)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C1CCN(CC1)CC)C
• InChI: InChI=1S/C20H38N4O3/c1-4-22-9-5-18(6-10-22)23-11-7-20(8-12-23)17-24(19(25)27-20)14-13-21(2)15-16-26-3/h18H,4-17H2,1-3H3
• InChIKey: YHBLWLBWNFCJRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethylpiperidin-4-yl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1-ethylpiperidin-4-yl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(1-ethylpiperidin-4-yl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -7.519057
• LogD (pH = 7.4): -3.147964
• Log P: 0.17068793
• 摩尔折射率: 108.5169 cm^3
• 极化性: 42.555607 Å^3
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.85
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 8