1-{2,7-diazaspiro[4.5]decan-2-yl}-3-(3-methoxy-4-methylphenyl)propan-1-one

• ChemBase编号: 546724
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCc2cc(c(cc2)C)OC)CC2(CC1)CNCCC2
• Canonical SMILES: COc1cc(CCC(=O)N2CCC3(C2)CCCNC3)ccc1C
• InChI: InChI=1S/C19H28N2O2/c1-15-4-5-16(12-17(15)23-2)6-7-18(22)21-11-9-19(14-21)8-3-10-20-13-19/h4-5,12,20H,3,6-11,13-14H2,1-2H3
• InChIKey: MRPSPXIDZFNOTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-diazaspiro[4.5]decan-2-yl}-3-(3-methoxy-4-methylphenyl)propan-1-one
• IUPAC传统名: 1-{2,7-diazaspiro[4.5]decan-2-yl}-3-(3-methoxy-4-methylphenyl)propan-1-one
• 别名: 2-[3-(3-methoxy-4-methylphenyl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0079077
• LogD (pH = 7.4): -0.3931142
• Log P: 2.216457
• 摩尔折射率: 92.5735 cm^3
• 极化性: 36.14557 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.95
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4