7-(cyclopropylmethyl)-2-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 860214
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S(=O)(=O)(c1n(ncc1)CCC)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: CCCn1nccc1S(=O)(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C18H28N4O3S/c1-2-10-22-16(6-9-19-22)26(24,25)21-12-8-18(14-21)7-3-11-20(17(18)23)13-15-4-5-15/h6,9,15H,2-5,7-8,10-14H2,1H3
• InChIKey: ABLYDFDGHUGGLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(2-propylpyrazol-3-ylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1555929
• LogD (pH = 7.4): 1.1555964
• Log P: 1.1555965
• 摩尔折射率: 109.9935 cm^3
• 极化性: 39.045982 Å^3
• 极化表面积: 75.51 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: 0
• Log P: 1.34
• LOG S: -3.12
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5