(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase编号: 188456
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCc3c(C1)cccc3)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C24H31NO3/c1-15-6-5-10-23(2)12-19-20(21-24(15,23)28-21)18(22(26)27-19)14-25-11-9-16-7-3-4-8-17(16)13-25/h3-4,7-8,15,18-21H,5-6,9-14H2,1-2H3/t15-,18?,19+,20+,21-,23+,24-/m0/s1
• InChIKey: YRYDGSXOQSVDAV-YMRIAMCTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC传统名: (1R,3S,4R,8R,10R,14S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

登记号

• PubChem SID: 164244366
• PubChem CID: 16397097

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7871403
• LogD (pH = 7.4): 2.496283
• Log P: 3.803314
• 摩尔折射率: 107.2439 cm^3
• 极化性: 42.734245 Å^3
• 极化表面积: 38.77 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