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

• ChemBase编号: 691103
• 分子式: C19H30N6O3
• 平均质量: 390.4799
• 单一同位素质量: 390.23793885
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)[C@H]1N(C[C@H](C1)N)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@@H]1C[C@@H](CN1C)N)nc[nH]2
• InChI: InChI=1S/C19H30N6O3/c1-23-10-13(20)9-15(23)18(27)24-7-4-19(5-8-24)17-14(21-12-22-17)3-6-25(19)16(26)11-28-2/h12-13,15H,3-11,20H2,1-2H3,(H,21,22)/t13-,15-/m0/s1
• InChIKey: YXWWRLFUCAHCRG-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.350418
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.344401
• LogD (pH = 7.4): -4.5659304
• Log P: -2.601874
• 摩尔折射率: 104.5082 cm^3
• 极化性: 40.624508 Å^3
• 极化表面积: 107.79 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: 6
• 质子供体: 2
• Log P: -1.47
• LOG S: -2.1
• 极化表面积: 107.79 Å^2
• 可自由旋转的化学键: 3