3-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-ylmethyl}pyridin-2-amine

• ChemBase编号: 372681
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(c(nccc1)N)CN1CCC2(c3c(NC2)cccc3)CC1
• Canonical SMILES: Nc1ncccc1CN1CCC2(CC1)CNc1c2cccc1
• InChI: InChI=1S/C18H22N4/c19-17-14(4-3-9-20-17)12-22-10-7-18(8-11-22)13-21-16-6-2-1-5-15(16)18/h1-6,9,21H,7-8,10-13H2,(H2,19,20)
• InChIKey: OBVFQMPHCLROSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-ylmethyl}pyridin-2-amine
• IUPAC传统名: 3-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-ylmethyl}pyridin-2-amine
• 别名: 3-(1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-ylmethyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3870759
• LogD (pH = 7.4): 0.3468421
• Log P: 1.7443221
• 摩尔折射率: 92.4256 cm^3
• 极化性: 34.19788 Å^3
• 极化表面积: 54.18 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: 2
• 质子供体: 2
• Log P: 1.42
• LOG S: -1.55
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 2