(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

• ChemBase编号: 201794
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3Cc5c(CC3)cccc5)CC[C@H]([C@@H]4CC[C@]2(O1)C)C
• Canonical SMILES: O=C1O[C@@]23[C@H](C1CN1CCc4c(C1)cccc4)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C24H31NO3/c1-15-7-8-20-18(14-25-12-10-16-5-3-4-6-17(16)13-25)21(26)27-24(20)19(15)9-11-23(2)22(24)28-23/h3-6,15,18-20,22H,7-14H2,1-2H3/t15-,18?,19+,20+,22-,23-,24-/m1/s1
• InChIKey: LDYXBXJFQRMXDU-YHAHBJPESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one
• IUPAC传统名: (1R,5S,8R,9S,12R,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one

登记号

• PubChem SID: 164257704
• PubChem CID: 16399930

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.90641683
• LogD (pH = 7.4): 2.624935
• Log P: 3.8981943
• 摩尔折射率: 107.3518 cm^3
• 极化性: 42.734245 Å^3
• 极化表面积: 42.07 Å^2
• 可自由旋转的化学键: 2
• 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