1-methyl-4-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 313429
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCNCC3)cc(oc1)CN1CCOCC1
• Canonical SMILES: CN1CCN(CC21CCNCC2)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H30N4O3/c1-21-6-7-23(15-19(21)2-4-20-5-3-19)18(24)16-12-17(26-14-16)13-22-8-10-25-11-9-22/h12,14,20H,2-11,13,15H2,1H3
• InChIKey: VUCTVZRDWGKVGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1-methyl-4-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1,4,9-triazaspiro[5.5]undecane
• 别名: 1-methyl-4-[5-(morpholin-4-ylmethyl)-3-furoyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.590726
• LogD (pH = 7.4): -2.9845679
• Log P: -0.5309723
• 摩尔折射率: 101.034 cm^3
• 极化性: 38.908012 Å^3
• 极化表面积: 61.19 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: 1
• Log P: -0.33
• LOG S: -2.87
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 3