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

• ChemBase编号: 765914
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C[C@@H]1[C@@H]3[C@H]1CNC3)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C[C@@H]1[C@@H]3[C@H]1CNC3)nc[nH]2
• InChI: InChI=1S/C19H29N5O2/c1-26-11-17(25)24-5-2-16-18(22-12-21-16)19(24)3-6-23(7-4-19)10-15-13-8-20-9-14(13)15/h12-15,20H,2-11H2,1H3,(H,21,22)/t13-,14+,15+
• InChIKey: XCDYRSSFSSXFHW-FICVDOATSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-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]hexan-6-ylmethyl]-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-ylmethyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.376654
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -8.366908
• LogD (pH = 7.4): -6.5345826
• Log P: -1.8007394
• 摩尔折射率: 99.4597 cm^3
• 极化性: 38.654137 Å^3
• 极化表面积: 73.49 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: 5
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.48
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 4