1'-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 785100
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)C1CN(C(=O)C1)C1CC1)CC2
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C21H25N3O3/c1-22-17-5-3-2-4-16(17)21(20(22)27)8-10-23(11-9-21)19(26)14-12-18(25)24(13-14)15-6-7-15/h2-5,14-15H,6-13H2,1H3
• InChIKey: ZDWKLBHERDAEJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)carbonyl]-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21674356
• LogD (pH = 7.4): 0.21674386
• Log P: 0.21674387
• 摩尔折射率: 100.3804 cm^3
• 极化性: 38.665985 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.78
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2