4-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 515670
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)[C@@]12CC[C@@H](C1)C(C2=C)(C)C
• InChI: InChI=1S/C21H35N3O/c1-16-19(2,3)17-6-7-21(16,14-17)18(25)24-13-12-23(5)20(15-24)8-10-22(4)11-9-20/h17H,1,6-15H2,2-5H3/t17-,21-/m0/s1
• InChIKey: IUGRITTUNIQNJY-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-{[(1S*,4S*)-3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl]carbonyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.048674
• LogD (pH = 7.4): 0.18688165
• Log P: 1.7894387
• 摩尔折射率: 102.8485 cm^3
• 极化性: 40.521103 Å^3
• 极化表面积: 26.79 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: 3.75
• LOG S: -4.92
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 1