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

• ChemBase编号: 431265
• 分子式: C22H29ClN4O2
• 平均质量: 416.94426
• 单一同位素质量: 416.19790387
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1OC2(CCN(Cc3cc(Cl)ccc3)CC2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C22H29ClN4O2/c1-16-12-20(26(2)25-16)21(28)24-14-19-6-7-22(29-19)8-10-27(11-9-22)15-17-4-3-5-18(23)13-17/h3-5,12-13,19H,6-11,14-15H2,1-2H3,(H,24,28)
• InChIKey: BIKLARYJGJLUPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65043265
• LogD (pH = 7.4): 1.1010567
• Log P: 2.2244751
• 摩尔折射率: 126.4183 cm^3
• 极化性: 44.144768 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -6.23
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5