8-[2-(morpholin-4-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 864421
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(C(=O)N2CCC3(OC(=O)NC3)CCC2)c(N2CCOCC2)cccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C19H25N3O4/c23-17(15-4-1-2-5-16(15)21-10-12-25-13-11-21)22-8-3-6-19(7-9-22)14-20-18(24)26-19/h1-2,4-5H,3,6-14H2,(H,20,24)
• InChIKey: IKRDXNFIYUXONF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(morpholin-4-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[2-(morpholin-4-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[2-(4-morpholinyl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.798876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0797032
• LogD (pH = 7.4): 1.0797021
• Log P: 1.0797036
• 摩尔折射率: 97.4473 cm^3
• 极化性: 36.856323 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.94
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2