2-(3-methoxypropyl)-8-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 362101
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: [C@H]1([C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)C(=O)N1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)[C@@H]1[C@@H]2[C@H]1[C@@H]1C[C@H]2CC1
• InChI: InChI=1S/C21H32N2O3/c1-26-10-2-7-23-13-21(12-16(23)24)5-8-22(9-6-21)20(25)19-17-14-3-4-15(11-14)18(17)19/h14-15,17-19H,2-13H2,1H3/t14-,15+,17+,18-,19-
• InChIKey: MKRIBSIQHQNCKV-BKPSIGNASA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[(1R*,2S*,3r,4R*,5S*)-tricyclo[3.2.1.0~2,4~]oct-3-ylcarbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.31500754
• LogD (pH = 7.4): 0.31501213
• Log P: 0.3150122
• 摩尔折射率: 99.3195 cm^3
• 极化性: 38.887695 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.28
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5