(3aR,8aR,9aR)-8a-methyl-5-methylidene-3-({[(1S)-1-phenylethyl]amino}methyl)-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 213293
• 分子式: C23H31NO2
• 平均质量: 353.49774
• 单一同位素质量: 353.23547924
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN[C@H](c1ccccc1)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN[C@H](c1ccccc1)C)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C23H31NO2/c1-15-8-7-11-23(3)13-21-18(12-20(15)23)19(22(25)26-21)14-24-16(2)17-9-5-4-6-10-17/h4-6,9-10,16,18-21,24H,1,7-8,11-14H2,2-3H3/t16-,18+,19?,20?,21+,23+/m0/s1
• InChIKey: YMDKUNNJPAGDDL-PZJTVXNNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-8a-methyl-5-methylidene-3-({[(1S)-1-phenylethyl]amino}methyl)-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,8aR,9aR)-8a-methyl-5-methylidene-3-({[(1S)-1-phenylethyl]amino}methyl)-octahydro-3H-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164269203
• PubChem CID: 16404979

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2548343
• LogD (pH = 7.4): 2.4637582
• Log P: 4.402296
• 摩尔折射率: 103.6322 cm^3
• 极化性: 41.51532 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 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