2-cyclopropyl-8-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 632784
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)CCC2(C1)CN(CC(=O)N1c3c(OCC1)cccc3)CCC2)C1CC1
• Canonical SMILES: O=C(N1CCOc2c1cccc2)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C22H29N3O3/c26-20-8-10-22(16-25(20)17-6-7-17)9-3-11-23(15-22)14-21(27)24-12-13-28-19-5-2-1-4-18(19)24/h1-2,4-5,17H,3,6-16H2
• InChIKey: CGTSKNOUICNXIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 摩尔折射率: 106.1794 cm^3
• 极化性: 41.492638 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.488724
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5207453
• LogD (pH = 7.4): 0.9456763
• Log P: 1.1433399

Provided by Chembridge

• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.24