8-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 846055
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: [C@@H]1(C(=O)N2CCC3(OC(=O)N(C3)C)CC2)[C@H]2C[C@@H]([C@@H]1N)CC2
• Canonical SMILES: N[C@H]1[C@H]2CC[C@@H]([C@H]1C(=O)N1CCC3(CC1)OC(=O)N(C3)C)C2
• InChI: InChI=1S/C16H25N3O3/c1-18-9-16(22-15(18)21)4-6-19(7-5-16)14(20)12-10-2-3-11(8-10)13(12)17/h10-13H,2-9,17H2,1H3/t10-,11+,12-,13+/m1/s1
• InChIKey: DSGIKHHCTIJJMX-XQHKEYJVSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[(1R*,2R*,3S*,4S*)-3-aminobicyclo[2.2.1]hept-2-yl]carbonyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4203372
• LogD (pH = 7.4): -2.4377346
• Log P: -0.43819413
• 摩尔折射率: 80.518 cm^3
• 极化性: 31.960085 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.76
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 1