8-methyl-2-propyl-N-{2-[(pyridin-3-yl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 349204
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(C(C(=O)NCCNc2cnccc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCNc1cccnc1)CCN(CC2)C
• InChI: InChI=1S/C20H33N5O/c1-3-11-25-16-20(6-12-24(2)13-7-20)14-18(25)19(26)23-10-9-22-17-5-4-8-21-15-17/h4-5,8,15,18,22H,3,6-7,9-14,16H2,1-2H3,(H,23,26)
• InChIKey: BZZBTTIRMMABQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-propyl-N-{2-[(pyridin-3-yl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 8-methyl-2-propyl-N-[2-(pyridin-3-ylamino)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 8-methyl-2-propyl-N-[2-(3-pyridinylamino)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.614641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.1350055
• LogD (pH = 7.4): -3.256771
• Log P: 0.6248743
• 摩尔折射率: 106.871 cm^3
• 极化性: 40.998913 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.04
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 7