6-methyl-8-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene

• ChemBase编号: 776818
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(c(C(=O)N3CC4(CC3)CCN(CC4)C)c3c(n1)CCC3)c(no2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)c1c2CCCc2nc2c1c(C)no2
• InChI: InChI=1S/C20H26N4O2/c1-13-16-17(14-4-3-5-15(14)21-18(16)26-22-13)19(25)24-11-8-20(12-24)6-9-23(2)10-7-20/h3-12H2,1-2H3
• InChIKey: KLXVNKOJBDFYIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-8-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• IUPAC传统名: 6-methyl-8-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• 别名: 3-methyl-4-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)carbonyl]-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine

理论计算性质

JChem

• LogD (pH = 7.4): -0.5662145
• Log P: 1.2092977
• 摩尔折射率: 100.4797 cm^3
• 极化性: 38.16425 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0699098

Provided by Chembridge

• Log P: 1.37
• LOG S: -2.95
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 5
• 质子供体: 0