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

• ChemBase编号: 390185
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)[C@H]1NC[C@@H](C1)O)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@H]1NC[C@@H](C1)O)nc[nH]2
• InChI: InChI=1S/C18H27N5O3/c1-2-15(25)23-6-3-13-16(21-11-20-13)18(23)4-7-22(8-5-18)17(26)14-9-12(24)10-19-14/h11-12,14,19,24H,2-10H2,1H3,(H,20,21)/t12-,14+/m1/s1
• InChIKey: KLINKTXRRIOYCI-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: (3R,5S)-5-[(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 12.348792
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.554006
• LogD (pH = 7.4): -3.7500644
• Log P: -2.003383
• 摩尔折射率: 95.7295 cm^3
• 极化性: 37.19164 Å^3
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.58
• LOG S: -1.8
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 2