N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N,8-dimethyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 690291
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(c(n(nc1)CC)C)CN(C(=O)C1N(CC2(C1)CCN(CC2)C)CCC)C
• Canonical SMILES: CCCN1CC2(CC1C(=O)N(Cc1cnn(c1C)CC)C)CCN(CC2)C
• InChI: InChI=1S/C21H37N5O/c1-6-10-25-16-21(8-11-23(4)12-9-21)13-19(25)20(27)24(5)15-18-14-22-26(7-2)17(18)3/h14,19H,6-13,15-16H2,1-5H3
• InChIKey: XAGQFQANBLGNMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N,8-dimethyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,8-dimethyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N,8-dimethyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.0296583
• LogD (pH = 7.4): -2.4446685
• Log P: 1.5004262
• 摩尔折射率: 123.0561 cm^3
• 极化性: 42.925663 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.26
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6