{[6-({1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]hex-5-en-2-yl}oxy)pyridin-3-yl]methyl}dimethylamine

• ChemBase编号: 483335
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(C[C@@H]2[C@H](C1)CC=CC2)CC(Oc1ncc(CN(C)C)cc1)CCC=C
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)CN(C)C)CN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C22H33N3O/c1-4-5-10-21(17-25-15-19-8-6-7-9-20(19)16-25)26-22-12-11-18(13-23-22)14-24(2)3/h4,6-7,11-13,19-21H,1,5,8-10,14-17H2,2-3H3/t19-,20+,21?
• InChIKey: IUSRHYWCYRVQHP-WCRBZPEASA-N

名称和登记号

名称

• IUPAC标准名: {[6-({1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]hex-5-en-2-yl}oxy)pyridin-3-yl]methyl}dimethylamine
• IUPAC传统名: {[6-({1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]hex-5-en-2-yl}oxy)pyridin-3-yl]methyl}dimethylamine
• 别名: 1-[6-({1-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylmethyl]pent-4-en-1-yl}oxy)pyridin-3-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2149575
• LogD (pH = 7.4): 0.3904464
• Log P: 3.8758805
• 摩尔折射率: 110.4291 cm^3
• 极化性: 42.561436 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -4.52
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 9