3-methoxy-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propan-1-one

• ChemBase编号: 684503
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)CCOC)CC2
• Canonical SMILES: COCCC(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-20-15-17(16-6-4-3-5-7-16)14-19(20)9-11-21(12-10-19)18(22)8-13-23-2/h3-7,17H,8-15H2,1-2H3
• InChIKey: KPDIHXZEWARPCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• IUPAC传统名: 3-methoxy-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• 别名: 8-(3-methoxypropanoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0966716
• LogD (pH = 7.4): -0.99745655
• Log P: 1.3351041
• 摩尔折射率: 92.8604 cm^3
• 极化性: 36.161488 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.13
• LOG S: -3.33
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4