2-methoxy-1-{9-[3-(morpholin-4-yl)azetidin-1-yl]-3-azaspiro[5.5]undecan-3-yl}ethan-1-one

• ChemBase编号: 454840
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: N1(CC(N2CCOCC2)C1)C1CCC2(CCN(C(=O)COC)CC2)CC1
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CCC(CC2)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C20H35N3O3/c1-25-16-19(24)22-8-6-20(7-9-22)4-2-17(3-5-20)23-14-18(15-23)21-10-12-26-13-11-21/h17-18H,2-16H2,1H3
• InChIKey: SXWBYZSYJCDQLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{9-[3-(morpholin-4-yl)azetidin-1-yl]-3-azaspiro[5.5]undecan-3-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{9-[3-(morpholin-4-yl)azetidin-1-yl]-3-azaspiro[5.5]undecan-3-yl}ethanone
• 别名: 3-(methoxyacetyl)-9-(3-morpholin-4-ylazetidin-1-yl)-3-azaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 19.836847
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.456614
• LogD (pH = 7.4): -0.7479061
• Log P: 0.5607689
• 摩尔折射率: 102.0703 cm^3
• 极化性: 40.302242 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -3.17
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4