4-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 520084
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C19H27N5O2/c1-21-8-5-19(6-9-21)14-24(12-11-22(19)2)18(25)17-4-3-16(26-17)13-23-10-7-20-15-23/h3-4,7,10,15H,5-6,8-9,11-14H2,1-2H3
• InChIKey: IBMLMAVNGALNIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.258464
• LogD (pH = 7.4): -1.754104
• Log P: -0.12114041
• 摩尔折射率: 101.0531 cm^3
• 极化性: 38.22591 Å^3
• 极化表面积: 57.75 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: 0
• Log P: 0.51
• LOG S: -2.24
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 3