2-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 352436
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: N1(C(C(=O)NC2CCN(Cc3cnccc3)CC2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NC1CCN(CC1)Cc1cccnc1)CCNCC2
• InChI: InChI=1S/C21H33N5O/c1-25-16-21(6-9-22-10-7-21)13-19(25)20(27)24-18-4-11-26(12-5-18)15-17-3-2-8-23-14-17/h2-3,8,14,18-19,22H,4-7,9-13,15-16H2,1H3,(H,24,27)
• InChIKey: PCPFGMDDQNSPFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 2-methyl-N-[1-(3-pyridinylmethyl)-4-piperidinyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.426228
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -8.511735
• LogD (pH = 7.4): -4.5051074
• Log P: -0.16072376
• 摩尔折射率: 108.0846 cm^3
• 极化性: 42.496338 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.44
• LOG S: -1.54
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4