3,7-dimethyl-11-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 662037
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: c12oc3c(c1cccc2CN1CC2(N(CCC1)C)CCN(CC2)C)cccc3
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C24H31N3O/c1-25-15-11-24(12-16-25)18-27(14-6-13-26(24)2)17-19-7-5-9-21-20-8-3-4-10-22(20)28-23(19)21/h3-5,7-10H,6,11-18H2,1-2H3
• InChIKey: DMNUCDRQLAYHIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-11-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3,7-dimethyl-11-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-(dibenzo[b,d]furan-4-ylmethyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.029181
• LogD (pH = 7.4): -2.3569388
• Log P: 2.950298
• 摩尔折射率: 116.0257 cm^3
• 极化性: 47.60069 Å^3
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -5.92
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 2