2-({1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]hex-5-en-2-yl}oxy)-N-methylpyridine-4-carboxamide

• ChemBase编号: 507061
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C[C@@H]2[C@H](C1)CC=CC2)CC(Oc1nccc(C(=O)NC)c1)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(c1)C(=O)NC)CN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C21H29N3O2/c1-3-4-9-19(15-24-13-17-7-5-6-8-18(17)14-24)26-20-12-16(10-11-23-20)21(25)22-2/h3,5-6,10-12,17-19H,1,4,7-9,13-15H2,2H3,(H,22,25)/t17-,18+,19?
• InChIKey: HVSDPCMHGWFZNY-DFNIBXOVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]hex-5-en-2-yl}oxy)-N-methylpyridine-4-carboxamide
• IUPAC传统名: 2-({1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]hex-5-en-2-yl}oxy)-N-methylpyridine-4-carboxamide
• 别名: 2-({1-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylmethyl]pent-4-en-1-yl}oxy)-N-methylisonicotinamide

理论计算性质

JChem

• Acid pKa: 13.702872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4497084
• LogD (pH = 7.4): 0.4722887
• Log P: 3.0088003
• 摩尔折射率: 105.8615 cm^3
• 极化性: 40.153233 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.21
• LOG S: -4.53
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8