5-cyclopropanecarbonyl-1'-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 675454
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C24H34N4O/c1-17(2)19-5-3-18(4-6-19)15-27-13-10-24(11-14-27)22-21(25-16-26-22)9-12-28(24)23(29)20-7-8-20/h3,16,19-20H,1,4-15H2,2H3,(H,25,26)/t19-/m1/s1
• InChIKey: CWQBVIAJNRWEGW-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-{[(4S)-4-isopropenylcyclohex-1-en-1-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7399013
• LogD (pH = 7.4): 1.2267666
• Log P: 2.328095
• 摩尔折射率: 117.4858 cm^3
• 极化性: 45.152042 Å^3
• 极化表面积: 52.23 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: 3.38
• LOG S: -4.96
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4