5-cyclopropanecarbonyl-1'-(morpholine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 824663
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C1OCCNC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)C1CNCCO1
• InChI: InChI=1S/C19H27N5O3/c25-17(13-1-2-13)24-7-3-14-16(22-12-21-14)19(24)4-8-23(9-5-19)18(26)15-11-20-6-10-27-15/h12-13,15,20H,1-11H2,(H,21,22)
• InChIKey: KYUIZPPINGOZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(morpholine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(morpholine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(morpholin-2-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.34998
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0486097
• LogD (pH = 7.4): -1.9097577
• Log P: -1.4007229
• 摩尔折射率: 98.7174 cm^3
• 极化性: 38.37774 Å^3
• 极化表面积: 90.56 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: 2
• Log P: -1.27
• LOG S: -2.15
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2