N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)spiro[2.3]hexane-1-carboxamide

• ChemBase编号: 331589
• 分子式: C27H35N3O
• 平均质量: 417.5863
• 单一同位素质量: 417.27801276
• SMILES: C1(C2(C1)CCC2)C(=O)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1CC21CCC2)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H35N3O/c1-21-6-2-3-8-24(21)20-29-14-9-22(10-15-29)18-30(19-23-7-4-13-28-17-23)26(31)25-16-27(25)11-5-12-27/h2-4,6-8,13,17,22,25H,5,9-12,14-16,18-20H2,1H3
• InChIKey: QWMWQITUXXZMKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)spiro[2.3]hexane-1-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)spiro[2.3]hexane-1-carboxamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)spiro[2.3]hexane-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.632141
• LogD (pH = 7.4): 2.1876607
• Log P: 3.996871
• 摩尔折射率: 125.8596 cm^3
• 极化性: 48.981224 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7