3-[2-(dimethylamino)ethyl]-8-[3-(morpholin-4-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 439571
• 分子式: C19H34N4O4
• 平均质量: 382.49766
• 单一同位素质量: 382.25800559
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CC(N1CCOCC1)C)CC2)CCN(C)C
• Canonical SMILES: CC(N1CCOCC1)CC(=O)N1CCC2(CC1)CN(C(=O)O2)CCN(C)C
• InChI: InChI=1S/C19H34N4O4/c1-16(21-10-12-26-13-11-21)14-17(24)22-6-4-19(5-7-22)15-23(18(25)27-19)9-8-20(2)3/h16H,4-15H2,1-3H3
• InChIKey: PZNXGRALZPJOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[3-(morpholin-4-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[3-(morpholin-4-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-(3-morpholin-4-ylbutanoyl)-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): -5.360469
• LogD (pH = 7.4): -2.0101418
• Log P: -0.6124705
• 摩尔折射率: 103.1666 cm^3
• 极化性: 40.43088 Å^3
• 极化表面积: 65.56 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: 6
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.5
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 6