8-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 400865
• 分子式: C21H27F2N3O
• 平均质量: 375.4553864
• 单一同位素质量: 375.21221894
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCC2(CN(C(=O)C2)Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C21H27F2N3O/c22-15-5-14(6-16(23)7-15)11-26-13-21(8-20(26)27)1-3-25(4-2-21)12-19-17-9-24-10-18(17)19/h5-7,17-19,24H,1-4,8-13H2/t17-,18+,19+
• InChIKey: WORILPBIFYKKDT-BWTSREIZSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-2-(3,5-difluorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.5711884
• LogD (pH = 7.4): -4.483978
• Log P: 1.1214625
• 摩尔折射率: 100.508 cm^3
• 极化性: 38.6381 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 1.85
• LOG S: -3.52
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4