1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-(3-methoxyphenyl)propan-1-one

• ChemBase编号: 388396
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C12(N(CCCN(C(=O)CCc3cc(OC)ccc3)C1)C)CCN(CC2)C
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C21H33N3O2/c1-22-14-10-21(11-15-22)17-24(13-5-12-23(21)2)20(25)9-8-18-6-4-7-19(16-18)26-3/h4,6-7,16H,5,8-15,17H2,1-3H3
• InChIKey: VJJSHHXFWMVMHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-(3-methoxyphenyl)propan-1-one
• 别名: 11-[3-(3-methoxyphenyl)propanoyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2672286
• LogD (pH = 7.4): -0.6201803
• Log P: 1.3959552
• 摩尔折射率: 106.3016 cm^3
• 极化性: 41.435135 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.46
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4