1-methyl-1'-(morpholine-2-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 553509
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)C1OCCNC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1N(C2=O)C)C1CNCCO1
• InChI: InChI=1S/C18H23N3O3/c1-20-14-5-3-2-4-13(14)18(17(20)23)6-9-21(10-7-18)16(22)15-12-19-8-11-24-15/h2-5,15,19H,6-12H2,1H3
• InChIKey: MVWFXDPTXYTZGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-(morpholine-2-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-(morpholine-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-(morpholin-2-ylcarbonyl)spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 17.991753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1863122
• LogD (pH = 7.4): -0.48991942
• Log P: 0.0070212604
• 摩尔折射率: 89.5265 cm^3
• 极化性: 34.87445 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.94
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1