2-[(4-methoxypiperidin-1-yl)sulfonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 573033
• 分子式: C17H31N3O4S
• 平均质量: 373.51074
• 单一同位素质量: 373.20352749
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(CCC2)CCC)CC1)N1CCC(CC1)OC
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)S(=O)(=O)N1CCC(CC1)OC
• InChI: InChI=1S/C17H31N3O4S/c1-3-9-18-10-4-7-17(16(18)21)8-13-20(14-17)25(22,23)19-11-5-15(24-2)6-12-19/h15H,3-14H2,1-2H3
• InChIKey: QDOIMLLHCRCUNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxypiperidin-1-yl)sulfonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-methoxypiperidin-1-ylsulfonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-methoxypiperidin-1-yl)sulfonyl]-7-propyl-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): -0.3041756
• LogD (pH = 7.4): -0.30417418
• Log P: -0.30417415
• 摩尔折射率: 96.7894 cm^3
• 极化性: 38.64919 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.93
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3