N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-3-azaspiro[5.5]undecan-9-amine

• ChemBase编号: 852263
• 分子式: C19H35N3O
• 平均质量: 321.5007
• 单一同位素质量: 321.27801276
• SMILES: [C@H]1([C@@H](N2CCCCC2)COC1)NC1CCC2(CC1)CCNCC2
• Canonical SMILES: C1CCN(CC1)[C@H]1COC[C@@H]1NC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H35N3O/c1-2-12-22(13-3-1)18-15-23-14-17(18)21-16-4-6-19(7-5-16)8-10-20-11-9-19/h16-18,20-21H,1-15H2/t17-,18-/m0/s1
• InChIKey: CASJVZWXSQNMCG-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-3-azaspiro[5.5]undecan-9-amine
• IUPAC传统名: N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-3-azaspiro[5.5]undecan-9-amine
• 别名: N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]-3-azaspiro[5.5]undecan-9-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.338477
• LogD (pH = 7.4): -3.2568145
• Log P: 1.8235583
• 摩尔折射率: 94.5375 cm^3
• 极化性: 38.091038 Å^3
• 极化表面积: 36.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -3.15
• 极化表面积: 36.53 Å^2
• 可自由旋转的化学键: 3