9-(cyclopropylmethyl)-4-[(4-ethoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 850179
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2ccc(cc2)OCC)C)CC1)CC1CC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C23H35N3O2/c1-3-28-21-8-6-19(7-9-21)16-25-15-14-24(2)23(18-25)11-10-22(27)26(13-12-23)17-20-4-5-20/h6-9,20H,3-5,10-18H2,1-2H3
• InChIKey: QLYMVCZFOYPABE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-[(4-ethoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-[(4-ethoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(4-ethoxybenzyl)-1-methyl-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): -0.8975485
• LogD (pH = 7.4): 0.73802096
• Log P: 2.2575135
• 摩尔折射率: 113.4154 cm^3
• 极化性: 44.387863 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.25
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6