(3aR,8aR,9aR)-3-{[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 211464
• 分子式: C26H30ClNO2
• 平均质量: 423.9749
• 单一同位素质量: 423.19650689
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC=C1C)C)CN1CC=C(c2ccc(cc2)Cl)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(=CC1)c1ccc(cc1)Cl)C=C1[C@](C2)(C)CCC=C1C
• InChI: InChI=1S/C26H30ClNO2/c1-17-4-3-11-26(2)15-24-21(14-23(17)26)22(25(29)30-24)16-28-12-9-19(10-13-28)18-5-7-20(27)8-6-18/h4-9,14,21-22,24H,3,10-13,15-16H2,1-2H3/t21-,22?,24-,26-/m1/s1
• InChIKey: XNUXTLWJUVVMKR-VSYJZPKMSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-3-{[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,8aR,9aR)-3-{[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-5,8a-dimethyl-3H,3aH,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164267374
• PubChem CID: 16403883

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8686991
• LogD (pH = 7.4): 3.5499377
• Log P: 4.945078
• 摩尔折射率: 124.1044 cm^3
• 极化性: 47.74936 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds