7-(cyclobutylmethyl)-2-(morpholine-4-sulfonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 438716
• 分子式: C17H29N3O4S
• 平均质量: 371.49486
• 单一同位素质量: 371.18787742
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(CC3CCC3)CCC2)CC1)N1CCOCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)S(=O)(=O)N1CCOCC1)CC1CCC1
• InChI: InChI=1S/C17H29N3O4S/c21-16-17(5-2-7-18(16)13-15-3-1-4-15)6-8-20(14-17)25(22,23)19-9-11-24-12-10-19/h15H,1-14H2
• InChIKey: KYRAJCAYROBWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(morpholine-4-sulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(morpholine-4-sulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(morpholin-4-ylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13804631
• LogD (pH = 7.4): -0.13804515
• Log P: -0.13804513
• 摩尔折射率: 94.6588 cm^3
• 极化性: 37.933792 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.69
• LOG S: -2.63
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2