2-methoxy-1-{1'-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 639936
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: [C@H]1([C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)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]1[C@@H]1C[C@H]3CC1)nc[nH]2
• InChI: InChI=1S/C22H30N4O3/c1-29-11-16(27)26-7-4-15-20(24-12-23-15)22(26)5-8-25(9-6-22)21(28)19-17-13-2-3-14(10-13)18(17)19/h12-14,17-19H,2-11H2,1H3,(H,23,24)/t13-,14+,17+,18-,19-
• InChIKey: OFBDRORPJIRDPP-PFVFBNAMSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{1'-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-(methoxyacetyl)-1'-[(1R*,2S*,3r*,4R*,5S*)-tricyclo[3.2.1.0~2,4~]oct-3-ylcarbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8661011
• LogD (pH = 7.4): -0.42365113
• Log P: -0.4115575
• 摩尔折射率: 107.4077 cm^3
• 极化性: 41.631462 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -3.05
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3