1-{2-methyl-2,8-diazaspiro[4.5]decane-3-carbonyl}-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 715717
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: CN1CC2(CC1C(=O)N1CCC(CC1)(O)c1cccnc1)CCNCC2
• InChI: InChI=1S/C20H30N4O2/c1-23-15-19(4-9-21-10-5-19)13-17(23)18(25)24-11-6-20(26,7-12-24)16-3-2-8-22-14-16/h2-3,8,14,17,21,26H,4-7,9-13,15H2,1H3
• InChIKey: SPPIKPSMOHXXNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-2,8-diazaspiro[4.5]decane-3-carbonyl}-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-{2-methyl-2,8-diazaspiro[4.5]decane-3-carbonyl}-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(2-methyl-2,8-diazaspiro[4.5]dec-3-yl)carbonyl]-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.785713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.9120593
• LogD (pH = 7.4): -4.638061
• Log P: -0.7220255
• 摩尔折射率: 101.1441 cm^3
• 极化性: 39.742172 Å^3
• 极化表面积: 68.7 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: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.77
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 2