9-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 424459
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C24H31N3O2/c28-22-6-8-24(17-27(22)12-7-20-3-1-2-11-25-20)9-13-26(14-10-24)23(29)21-16-18-4-5-19(21)15-18/h1-5,11,18-19,21H,6-10,12-17H2/t18-,19+,21+/m1/s1
• InChIKey: XTCXRXWSLXLRTF-DYXWJJEUSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5002414
• LogD (pH = 7.4): 1.5436321
• Log P: 1.5442166
• 摩尔折射率: 113.0671 cm^3
• 极化性: 43.67833 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.67
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4