9-{[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 746607
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: C12(C(=O)NCCN1)CCN(Cc1cc(c(c(c1)OC)OCC=C)Cl)CC2
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OC)CN1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C19H26ClN3O3/c1-3-10-26-17-15(20)11-14(12-16(17)25-2)13-23-8-4-19(5-9-23)18(24)21-6-7-22-19/h3,11-12,22H,1,4-10,13H2,2H3,(H,21,24)
• InChIKey: CRGQUDAXWYFCSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-{[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[4-(allyloxy)-3-chloro-5-methoxybenzyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.046245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0028679
• LogD (pH = 7.4): 0.97199124
• Log P: 1.5296917
• 摩尔折射率: 102.5253 cm^3
• 极化性: 40.08401 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 1.77
• LOG S: -3.48
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6