3-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

• ChemBase编号: 329907
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C24H30N2O4/c27-23(25-19-4-5-21-22(15-19)30-12-11-29-21)6-2-16-7-9-26(10-8-16)24(28)20-14-17-1-3-18(20)13-17/h1,3-5,15-18,20H,2,6-14H2,(H,25,27)/t17-,18+,20-/m1/s1
• InChIKey: KDHQOTPUCKQUHL-WSTZPKSXSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• IUPAC传统名: 3-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• 别名: 3-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.302238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.488101
• LogD (pH = 7.4): 2.4881032
• Log P: 2.4881032
• 摩尔折射率: 116.0648 cm^3
• 极化性: 44.087685 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.38
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5