1-methyl-9-[(2-propoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 532461
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C12(C(=O)NCCN1C)CCN(Cc1c(OCCC)cccc1)CC2
• Canonical SMILES: CCCOc1ccccc1CN1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C19H29N3O2/c1-3-14-24-17-7-5-4-6-16(17)15-22-11-8-19(9-12-22)18(23)20-10-13-21(19)2/h4-7H,3,8-15H2,1-2H3,(H,20,23)
• InChIKey: AGMHESFPWLOJII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-[(2-propoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-[(2-propoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-(2-propoxybenzyl)-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.004171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5905116
• LogD (pH = 7.4): 0.4698531
• Log P: 1.6144468
• 摩尔折射率: 96.6619 cm^3
• 极化性: 37.746452 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.17
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5