1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(morpholin-2-yl)ethan-1-one

• ChemBase编号: 659929
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CC1OCCNC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CC1CNCCO1
• InChI: InChI=1S/C20H29N5O3/c26-17(11-15-12-21-6-10-28-15)24-8-4-20(5-9-24)18-16(22-13-23-18)3-7-25(20)19(27)14-1-2-14/h13-15,21H,1-12H2,(H,22,23)
• InChIKey: SBGOMONATXYRCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(morpholin-2-yl)ethan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(morpholin-2-yl)ethanone
• 别名: 5-(cyclopropylcarbonyl)-1'-(morpholin-2-ylacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5371494
• LogD (pH = 7.4): -2.4058607
• Log P: -1.3158993
• 摩尔折射率: 103.3417 cm^3
• 极化性: 40.210922 Å^3
• 极化表面积: 90.56 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: -1.29
• LOG S: -2.23
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3