1-methyl-N-({8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 321927
• 分子式: C24H29N5O2S
• 平均质量: 451.58436
• 单一同位素质量: 451.20419619
• SMILES: c1(nn(cc1)C)C(=O)NCC1OC2(CCN(Cc3sc(nc3)c3ccccc3)CC2)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C24H29N5O2S/c1-28-12-8-21(27-28)22(30)25-15-19-7-9-24(31-19)10-13-29(14-11-24)17-20-16-26-23(32-20)18-5-3-2-4-6-18/h2-6,8,12,16,19H,7,9-11,13-15,17H2,1H3,(H,25,30)
• InChIKey: URXHRLCZOWJDGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-({8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyrazole-3-carboxamide
• 别名: 1-methyl-N-({8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.151278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19057593
• LogD (pH = 7.4): 1.5382599
• Log P: 2.770912
• 摩尔折射率: 146.8666 cm^3
• 极化性: 48.565453 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -6.37
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6