1-{4-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-methoxyethan-1-one

• ChemBase编号: 775253
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C12(N(CCN(C1)CC1[C@@H]3C=C[C@H](C1)C3)C)CCN(C(=O)COC)CC2
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CN(CCN2C)CC1C[C@@H]2C[C@H]1C=C2
• InChI: InChI=1S/C20H33N3O2/c1-21-9-10-22(13-18-12-16-3-4-17(18)11-16)15-20(21)5-7-23(8-6-20)19(24)14-25-2/h3-4,16-18H,5-15H2,1-2H3/t16-,17+,18?/m0/s1
• InChIKey: LZSKNTKNTJIZKB-MYFVLZFPSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-methoxyethanone
• 别名: 4-[(1S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-9-(methoxyacetyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 19.835945
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0139155
• LogD (pH = 7.4): -2.1848726
• Log P: 0.4587419
• 摩尔折射率: 101.6591 cm^3
• 极化性: 39.362053 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.14
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4