(1S,2R,3R,4S,5S,8S,9S,13R,16S,17R)-11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol

• ChemBase编号: 217464
• 分子式: C22H35NO3
• 平均质量: 361.5182
• 单一同位素质量: 361.26169399
• SMILES: [C@@]123C4[C@@H]([C@@]5([C@@H]6[C@H]1C[C@@H]([C@@H]6O)CC5)O)C[C@@H]2[C@](CN4CC)(CC[C@@H]3OC)C
• Canonical SMILES: CO[C@H]1CC[C@@]2([C@@H]3[C@]41C(N(C2)CC)[C@H](C3)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)CC1)O)C
• InChI: InChI=1S/C22H35NO3/c1-4-23-11-20(2)7-6-16(26-3)22-13-9-12-5-8-21(25,17(13)18(12)24)14(19(22)23)10-15(20)22/h12-19,24-25H,4-11H2,1-3H3/t12-,13+,14-,15?,16-,17?,18-,19?,20-,21-,22+/m0/s1
• InChIKey: HYRPLPZQZOSPPF-HHKJRNMQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,3R,4S,5S,8S,9S,13R,16S,17R)-11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-4,8-diol
• IUPAC传统名: (1S,2R,3R,4S,5S,8S,9S,13R,16S,17R)-11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-4,8-diol

登记号

• PubChem SID: 164273374
• PubChem CID: 16407492

理论计算性质

• Acid pKa: 14.060626
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3405068
• LogD (pH = 7.4): -1.7101467
• Log P: 1.142375
• 摩尔折射率: 100.2332 cm^3
• 极化性: 40.33476 Å^3
• 极化表面积: 52.93 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: Genuine Natural Compounds