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

• ChemBase编号: 411991
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C(=O)(N(Cc1ccncc1)CC1CCN(CC1)CCOC)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)Cc1ccncc1
• InChI: InChI=1S/C23H33N3O2/c1-28-13-12-25-10-6-19(7-11-25)17-26(16-18-4-8-24-9-5-18)23(27)22-15-20-2-3-21(22)14-20/h2-5,8-9,19-22H,6-7,10-17H2,1H3/t20-,21+,22-/m1/s1
• InChIKey: ZXIBCKJAHMTAFP-BHIFYINESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.433751
• LogD (pH = 7.4): 0.33895475
• Log P: 1.78162
• 摩尔折射率: 113.0404 cm^3
• 极化性: 43.57499 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.19
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8