1-{9-[2-(2-methoxyethyl)morpholin-4-yl]-3-azaspiro[5.5]undecan-3-yl}-2-methylpropan-1-one

• ChemBase编号: 593001
• 分子式: C21H38N2O3
• 平均质量: 366.53802
• 单一同位素质量: 366.28824309
• SMILES: N1(C(=O)C(C)C)CCC2(CC1)CCC(N1CC(OCC1)CCOC)CC2
• Canonical SMILES: COCCC1OCCN(C1)C1CCC2(CC1)CCN(CC2)C(=O)C(C)C
• InChI: InChI=1S/C21H38N2O3/c1-17(2)20(24)22-11-9-21(10-12-22)7-4-18(5-8-21)23-13-15-26-19(16-23)6-14-25-3/h17-19H,4-16H2,1-3H3
• InChIKey: XRJBHIWWOFELLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-[2-(2-methoxyethyl)morpholin-4-yl]-3-azaspiro[5.5]undecan-3-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{9-[2-(2-methoxyethyl)morpholin-4-yl]-3-azaspiro[5.5]undecan-3-yl}-2-methylpropan-1-one
• 别名: 3-isobutyryl-9-[2-(2-methoxyethyl)morpholin-4-yl]-3-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6081845
• LogD (pH = 7.4): 1.1609812
• Log P: 2.1442773
• 摩尔折射率: 104.6771 cm^3
• 极化性: 41.33995 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.71
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5