1'-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 594669
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)c1cc3c(N(CCO3)C)cc1)CC2
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)C(=O)c1ccc3c(c1)OCCN3C)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-24-12-13-28-19-14-15(6-7-18(19)24)20(26)25-10-8-22(9-11-25)16-4-2-3-5-17(16)23-21(22)27/h2-7,14H,8-13H2,1H3,(H,23,27)
• InChIKey: ZQJQMNPEOYTJSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2740679
• LogD (pH = 7.4): 2.2740703
• Log P: 2.274071
• 摩尔折射率: 109.0498 cm^3
• 极化性: 40.15707 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.03
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1