N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 751940
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: N1(C(C(=O)NCCn2c(ncc2)CC)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCn1ccnc1CC)CCN(CC2)C
• InChI: InChI=1S/C20H35N5O/c1-4-10-25-16-20(6-11-23(3)12-7-20)15-17(25)19(26)22-9-14-24-13-8-21-18(24)5-2/h8,13,17H,4-7,9-12,14-16H2,1-3H3,(H,22,26)
• InChIKey: SNQBFVITJAGYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(2-ethylimidazol-1-yl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.698363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.144182
• LogD (pH = 7.4): -2.7255301
• Log P: 1.2985752
• 摩尔折射率: 105.7532 cm^3
• 极化性: 41.174553 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.66
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7