(1R,2S,4R)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 404062
• 分子式: C28H35N3O
• 平均质量: 429.597
• 单一同位素质量: 429.27801276
• SMILES: C(=O)(N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1)[C@@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C28H35N3O/c1-21-5-2-3-7-26(21)20-30-13-10-22(11-14-30)18-31(19-24-6-4-12-29-17-24)28(32)27-16-23-8-9-25(27)15-23/h2-9,12,17,22-23,25,27H,10-11,13-16,18-20H2,1H3/t23-,25+,27+/m1/s1
• InChIKey: XJOXQUHVNSEUHP-NIYJGHKDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2S,4R)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2S*,4R*)-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.70175844
• LogD (pH = 7.4): 2.2572799
• Log P: 4.06649
• 摩尔折射率: 131.6507 cm^3
• 极化性: 50.590027 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: 3.69
• LOG S: -4.25
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7