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

• ChemBase编号: 490925
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)C[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCNC2=O)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H27N3O2/c1-20-9-6-19-17(23)18(20)4-7-21(8-5-18)16(22)12-15-11-13-2-3-14(15)10-13/h2-3,13-15H,4-12H2,1H3,(H,19,23)/t13-,14+,15+/m1/s1
• InChIKey: PPSKJQAWMNKASS-ILXRZTDVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.08623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2730414
• LogD (pH = 7.4): -0.08713976
• Log P: 0.0011345653
• 摩尔折射率: 90.1726 cm^3
• 极化性: 34.673576 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.27
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2