2-(3-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenyl)ethan-1-amine

• ChemBase编号: 647413
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)Cc1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C23H31N5O/c24-10-6-17-2-1-3-18(14-17)15-27-12-8-23(9-13-27)21-20(25-16-26-21)7-11-28(23)22(29)19-4-5-19/h1-3,14,16,19H,4-13,15,24H2,(H,25,26)
• InChIKey: SEHWCCKCSYINMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(3-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenyl)ethanamine
• 别名: 2-(3-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]methyl}phenyl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.351218
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.0967746
• LogD (pH = 7.4): -2.4215643
• Log P: 1.0093793
• 摩尔折射率: 115.3331 cm^3
• 极化性: 44.50996 Å^3
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.6
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 5