2-methyl-3-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 534805
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)N1CCN(CC1)Cc1nccn1C)CCNCC2
• InChI: InChI=1S/C19H32N6O/c1-22-8-7-21-17(22)14-24-9-11-25(12-10-24)18(26)16-13-19(15-23(16)2)3-5-20-6-4-19/h7-8,16,20H,3-6,9-15H2,1-2H3
• InChIKey: WOWVCDMSKZUGBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-3-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-3-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}carbonyl)-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.414892
• LogD (pH = 7.4): -4.6302204
• Log P: -0.7206893
• 摩尔折射率: 102.9157 cm^3
• 极化性: 40.12758 Å^3
• 极化表面积: 56.64 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: 1
• Log P: -0.18
• LOG S: -2.98
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 3