1-methyl-4-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 856140
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c12oc3c(c1cccc2CN1CC2(N(CC1)C)CCC(=O)NCC2)cccc3
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C23H27N3O2/c1-25-13-14-26(16-23(25)10-9-21(27)24-12-11-23)15-17-5-4-7-19-18-6-2-3-8-20(18)28-22(17)19/h2-8H,9-16H2,1H3,(H,24,27)
• InChIKey: KCFGGCDZSPNODE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.779764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1675501
• LogD (pH = 7.4): 0.117220856
• Log P: 2.2321248
• 摩尔折射率: 110.5337 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: 2.13
• LOG S: -4.88
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 2