1-methyl-1'-{[(1s,4s)-4-aminocyclohexyl]methyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 824755
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C[C@@H]1CC[C@H](N)CC1)CCC2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C20H29N3O/c1-22-18-6-3-2-5-17(18)20(19(22)24)11-4-12-23(14-20)13-15-7-9-16(21)10-8-15/h2-3,5-6,15-16H,4,7-14,21H2,1H3/t15-,16+,20?
• InChIKey: BKIYSUMBOPLEQL-NYTJIUQPSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-{[(1s,4s)-4-aminocyclohexyl]methyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-{[(1s,4s)-4-aminocyclohexyl]methyl}spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(cis-4-aminocyclohexyl)methyl]-1-methylspiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.4440904
• LogD (pH = 7.4): -3.3597722
• Log P: 2.054811
• 摩尔折射率: 97.2192 cm^3
• 极化性: 38.180454 Å^3
• 极化表面积: 49.57 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: 1
• Log P: 2.65
• LOG S: -3.85
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 2