N-butyl-2-methyl-N-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 484416
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1ccncc1)CCCC
• Canonical SMILES: CCCCN(C(=O)C1CC2(CN1C)CCNCC2)Cc1ccncc1
• InChI: InChI=1S/C20H32N4O/c1-3-4-13-24(15-17-5-9-21-10-6-17)19(25)18-14-20(16-23(18)2)7-11-22-12-8-20/h5-6,9-10,18,22H,3-4,7-8,11-16H2,1-2H3
• InChIKey: TYYFTBZHMCBAPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-methyl-N-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-butyl-2-methyl-N-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-butyl-2-methyl-N-(4-pyridinylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7306657
• LogD (pH = 7.4): -2.4075713
• Log P: 1.3600452
• 摩尔折射率: 101.4038 cm^3
• 极化性: 39.858974 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.49
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6