2-[2-methoxy-4-({2-methyl-2,7-diazaspiro[4.5]decan-7-yl}methyl)phenoxy]acetamide

• ChemBase编号: 334800
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(CC2(CN(CC2)C)CCC1)Cc1cc(c(OCC(=O)N)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)CN1CCCC2(C1)CCN(C2)C
• InChI: InChI=1S/C19H29N3O3/c1-21-9-7-19(13-21)6-3-8-22(14-19)11-15-4-5-16(17(10-15)24-2)25-12-18(20)23/h4-5,10H,3,6-9,11-14H2,1-2H3,(H2,20,23)
• InChIKey: CSGNSZJKUVLCFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methoxy-4-({2-methyl-2,7-diazaspiro[4.5]decan-7-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[2-methoxy-4-({2-methyl-2,7-diazaspiro[4.5]decan-7-yl}methyl)phenoxy]acetamide
• 别名: 2-{2-methoxy-4-[(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.161022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1478896
• LogD (pH = 7.4): -1.6329702
• Log P: 0.81812304
• 摩尔折射率: 98.2155 cm^3
• 极化性: 38.422356 Å^3
• 极化表面积: 68.03 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.48
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 6