1-{1'-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one

• ChemBase编号: 785145
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@@H]1[C@@H]3[C@H]1CNC3)nc[nH]2
• InChI: InChI=1S/C19H27N5O3/c1-27-10-15(25)24-5-2-14-17(22-11-21-14)19(24)3-6-23(7-4-19)18(26)16-12-8-20-9-13(12)16/h11-13,16,20H,2-10H2,1H3,(H,21,22)/t12-,13+,16+
• InChIKey: MYMANAUDCIRMPE-VIKVFOODSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{1'-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 1'-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.367276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.069825
• LogD (pH = 7.4): -5.459431
• Log P: -2.554786
• 摩尔折射率: 99.1881 cm^3
• 极化性: 38.37774 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.17
• LOG S: -2.23
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3