N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 362533
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)C1N(CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCC1(CC1)Cn1nc(cc1C)C)CCNCC2
• InChI: InChI=1S/C20H33N5O/c1-15-10-16(2)25(23-15)14-20(4-5-20)12-22-18(26)17-11-19(13-24(17)3)6-8-21-9-7-19/h10,17,21H,4-9,11-14H2,1-3H3,(H,22,26)
• InChIKey: ANYFYDGJJKTABE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.593551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.4057083
• LogD (pH = 7.4): -3.153278
• Log P: 0.43409082
• 摩尔折射率: 114.7339 cm^3
• 极化性: 40.35845 Å^3

Provided by Chembridge

• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.3