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

• ChemBase编号: 632349
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: C(=O)(N(Cc1cnccc1)C1CCNCC1)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(N(C1CCNCC1)Cc1cccnc1)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C20H31N5O/c26-19(18-12-20(15-24-18)5-10-22-11-6-20)25(17-3-8-21-9-4-17)14-16-2-1-7-23-13-16/h1-2,7,13,17-18,21-22,24H,3-6,8-12,14-15H2
• InChIKey: JFYVYWWMJCHPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-4-piperidinyl-N-(3-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: 3
• LogD (pH = 5.5): -10.438663
• LogD (pH = 7.4): -8.419536
• Log P: -0.7031436
• 摩尔折射率: 102.3919 cm^3
• 极化性: 40.6532 Å^3
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.52
• LOG S: -1.37
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 4