7-(cyclopropylmethyl)-2-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 713174
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2cc(OCC=C)ccc2)CC1
• Canonical SMILES: C=CCOc1cccc(c1)CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C22H30N2O2/c1-2-13-26-20-6-3-5-19(14-20)15-23-12-10-22(17-23)9-4-11-24(21(22)25)16-18-7-8-18/h2-3,5-6,14,18H,1,4,7-13,15-17H2
• InChIKey: PEKVUOPVXPYOBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(allyloxy)benzyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1277472
• LogD (pH = 7.4): 1.2531451
• Log P: 3.2207074
• 摩尔折射率: 104.7815 cm^3
• 极化性: 40.779556 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.76
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7