1-{3-azaspiro[5.5]undecan-9-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 520545
• 分子式: C20H37N3O
• 平均质量: 335.52728
• 单一同位素质量: 335.29366282
• SMILES: N1(C2CCC3(CC2)CCNCC3)CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: OC1(CCN(CC1)C1CCC2(CC1)CCNCC2)CN1CCCC1
• InChI: InChI=1S/C20H37N3O/c24-20(17-22-13-1-2-14-22)9-15-23(16-10-20)18-3-5-19(6-4-18)7-11-21-12-8-19/h18,21,24H,1-17H2
• InChIKey: YIXJTIQCDPFYLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-azaspiro[5.5]undecan-9-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{3-azaspiro[5.5]undecan-9-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-(3-azaspiro[5.5]undec-9-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.330503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -8.903677
• LogD (pH = 7.4): -6.1752334
• Log P: 1.1028323
• 摩尔折射率: 100.4302 cm^3
• 极化性: 39.861523 Å^3
• 极化表面积: 38.74 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: 2.28
• LOG S: -2.59
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 3