9-methyl-3-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 377308
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C20H32N4O/c1-22-12-5-8-20(9-13-22)10-14-24(15-11-20)19(25)18-16-6-3-4-7-17(16)21-23(18)2/h3-15H2,1-2H3
• InChIKey: NKQVSJLJFRIFJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 9-methyl-3-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,9-diazaspiro[5.6]dodecane
• 别名: 9-methyl-3-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4003313
• LogD (pH = 7.4): -0.59723204
• Log P: 2.0703743
• 摩尔折射率: 113.0607 cm^3
• 极化性: 38.542385 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.95
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 1