8-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 793679
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(C(=O)NCc2c(cncc2)C)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1ccncc1C)CCN(CC2)C
• InChI: InChI=1S/C20H32N4O/c1-4-9-24-15-20(6-10-23(3)11-7-20)12-18(24)19(25)22-14-17-5-8-21-13-16(17)2/h5,8,13,18H,4,6-7,9-12,14-15H2,1-3H3,(H,22,25)
• InChIKey: XBPDSJGTXAKLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 8-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 8-methyl-N-[(3-methyl-4-pyridinyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4566555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.0544004
• LogD (pH = 7.4): -2.2139869
• Log P: 1.5882698
• 摩尔折射率: 102.242 cm^3
• 极化性: 39.78151 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.51
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5