N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 834648
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: C(=O)(C1NCC2(C1)CCNCC2)N(Cc1ccncc1)CCCn1cncc1
• Canonical SMILES: O=C(N(Cc1ccncc1)CCCn1cncc1)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C21H30N6O/c28-20(19-14-21(16-25-19)4-8-23-9-5-21)27(15-18-2-6-22-7-3-18)12-1-11-26-13-10-24-17-26/h2-3,6-7,10,13,17,19,23,25H,1,4-5,8-9,11-12,14-16H2
• InChIKey: XFQIMGACOKUQFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-N-(4-pyridinylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.4655766
• LogD (pH = 7.4): -5.6308055
• Log P: -0.3800151
• 摩尔折射率: 109.0414 cm^3
• 极化性: 42.578358 Å^3
• 极化表面积: 75.08 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: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -1.46
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7