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

• ChemBase编号: 744961
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)[C@@H]1C[C@H](N)CC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@H]1CC[C@H](C1)N)nc[nH]2
• InChI: InChI=1S/C19H29N5O3/c1-27-11-16(25)24-7-4-15-17(22-12-21-15)19(24)5-8-23(9-6-19)18(26)13-2-3-14(20)10-13/h12-14H,2-11,20H2,1H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: MCUXFBCJABEEHN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(1S,3R)-3-aminocyclopentanecarbonyl]-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'-[(1S,3R)-3-aminocyclopentanecarbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: ((1R*,3S*)-3-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}cyclopentyl)amine

理论计算性质

JChem

• Acid pKa: 12.353247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1602645
• LogD (pH = 7.4): -4.313541
• Log P: -1.6812137
• 摩尔折射率: 100.7457 cm^3
• 极化性: 39.095062 Å^3
• 极化表面积: 104.55 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: -0.86
• LOG S: -2.51
• 极化表面积: 104.55 Å^2
• 可自由旋转的化学键: 3