(1S,6R)-9-{3-azaspiro[5.5]undecan-9-yl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 582985
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)C1CCC2(CC1)CCNCC2
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C18H31N3O/c1-20-13-16-3-2-15(12-17(20)22)21(16)14-4-6-18(7-5-14)8-10-19-11-9-18/h14-16,19H,2-13H2,1H3/t15-,16+/m1/s1
• InChIKey: OGEABCSBWPIZCB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{3-azaspiro[5.5]undecan-9-yl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{3-azaspiro[5.5]undecan-9-yl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(3-azaspiro[5.5]undec-9-yl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.5725293
• LogD (pH = 7.4): -4.556289
• Log P: 1.1457742
• 摩尔折射率: 88.5682 cm^3
• 极化性: 35.229362 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.9
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 1