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

• ChemBase编号: 573035
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)C1CN(C(C)C)CCC1)CC2
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C22H31N3O2/c1-16(2)25-12-6-7-17(15-25)20(26)24-13-10-22(11-14-24)18-8-4-5-9-19(18)23(3)21(22)27/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3
• InChIKey: MOMMOANVAOIUIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[1-(propan-2-yl)piperidine-3-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(1-isopropylpiperidine-3-carbonyl)-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(1-isopropyl-3-piperidinyl)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): -1.4803289
• LogD (pH = 7.4): -0.24905625
• Log P: 1.9210311
• 摩尔折射率: 107.3121 cm^3
• 极化性: 41.5332 Å^3
• 极化表面积: 43.86 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: 2.99
• LOG S: -4.45
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2