8-(1H-imidazol-2-ylmethyl)-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 352662
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ncc[nH]1)CC2)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)Cc1ncc[nH]1)C)C
• InChI: InChI=1S/C19H33N5O2/c1-16(2)13-22(3)9-4-10-24-15-19(26-18(24)25)5-11-23(12-6-19)14-17-20-7-8-21-17/h7-8,16H,4-6,9-15H2,1-3H3,(H,20,21)
• InChIKey: BICGLDBMENWJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-imidazol-2-ylmethyl)-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1H-imidazol-2-ylmethyl)-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(1H-imidazol-2-ylmethyl)-3-{3-[isobutyl(methyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.619652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8248055
• LogD (pH = 7.4): -1.8700523
• Log P: 0.8174818
• 摩尔折射率: 102.7777 cm^3
• 极化性: 40.105896 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.46
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 8