methyl 1-[2-({[(2R,5Z,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylate

• ChemBase编号: 186315
• 分子式: C29H40N2O5
• 平均质量: 496.6383
• 单一同位素质量: 496.29372239
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)N3C(C(=O)OC)CCC3)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: COC(=O)C1CCCN1C(=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C#C)C)C
• InChI: InChI=1S/C29H40N2O5/c1-5-29(34)15-12-23-21-9-8-19-17-20(10-13-27(19,2)22(21)11-14-28(23,29)3)30-36-18-25(32)31-16-6-7-24(31)26(33)35-4/h1,17,21-24,34H,6-16,18H2,2-4H3/b30-20-/t21?,22?,23?,24?,27-,28-,29+/m0/s1
• InChIKey: LVZNVGXDIBZHPV-FTMGZNTLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-({[(2R,5Z,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl 1-[2-({[(2R,5Z,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylate

登记号

• PubChem SID: 164242225
• PubChem CID: 16396547

理论计算性质

• Acid pKa: 16.63752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2592733
• LogD (pH = 7.4): 3.2646704
• Log P: 3.2647395
• 摩尔折射率: 136.0438 cm^3
• 极化性: 53.19181 Å^3
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds