3-methyl-8-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 792012
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc3c(N(CCO3)C)cc1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1ccc2c(c1)OCCN2C
• InChI: InChI=1S/C19H25N3O4/c1-20-10-11-25-16-12-14(4-5-15(16)20)17(23)22-8-3-6-19(7-9-22)13-21(2)18(24)26-19/h4-5,12H,3,6-11,13H2,1-2H3
• InChIKey: CHMBKOYGFGRQRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1926808
• LogD (pH = 7.4): 1.1926839
• Log P: 1.1926839
• 摩尔折射率: 97.7637 cm^3
• 极化性: 36.83978 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.79
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 1