7-methyl-3-{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]dodecan-12-one

• ChemBase编号: 762676
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c12oc3c(c1cccc2CN1CCC2(C(=O)NCCCN2C)CC1)cccc3
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C23H27N3O2/c1-25-13-5-12-24-22(27)23(25)10-14-26(15-11-23)16-17-6-4-8-19-18-7-2-3-9-20(18)28-21(17)19/h2-4,6-9H,5,10-16H2,1H3,(H,24,27)
• InChIKey: QQJKNCNUYZTKSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{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]dodecan-12-one
• IUPAC传统名: 7-methyl-3-{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]dodecan-12-one
• 别名: 3-(dibenzo[b,d]furan-4-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.41361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3449998
• LogD (pH = 7.4): -0.17737582
• Log P: 2.1307487
• 摩尔折射率: 110.9603 cm^3
• 极化性: 45.350502 Å^3
• 极化表面积: 48.72 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: 1
• Log P: 3.13
• LOG S: -5.74
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 2