1,9-dimethyl-4-[(2-propoxyphenyl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 744662
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C12(N(CCN(C1)Cc1c(OCCC)cccc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CCCOc1ccccc1CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C21H33N3O2/c1-4-15-26-19-8-6-5-7-18(19)16-24-14-13-23(3)21(17-24)10-9-20(25)22(2)12-11-21/h5-8H,4,9-17H2,1-3H3
• InChIKey: XMPNKPWSGURSOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[(2-propoxyphenyl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[(2-propoxyphenyl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-(2-propoxybenzyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1214082
• LogD (pH = 7.4): 0.5364125
• Log P: 1.9994586
• 摩尔折射率: 105.9974 cm^3
• 极化性: 41.433052 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.26
• LOG S: -3.75
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5