(3aR,5S,8aR,9aR)-3-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 188310
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(=O)C([C@H]2C=C3[C@@](C[C@H]2O1)(CCC[C@@H]3C)C)CNCCCn1cncc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCCn1cncc1)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C21H31N3O2/c1-15-5-3-6-21(2)12-19-16(11-18(15)21)17(20(25)26-19)13-22-7-4-9-24-10-8-23-14-24/h8,10-11,14-17,19,22H,3-7,9,12-13H2,1-2H3/t15-,16+,17?,19+,21+/m0/s1
• InChIKey: XBYCLWZNSPFVFP-BTLTWMERSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,8aR,9aR)-3-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,5S,8aR,9aR)-3-({[3-(imidazol-1-yl)propyl]amino}methyl)-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164244220
• PubChem CID: 16397043

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5795953
• LogD (pH = 7.4): -0.38439247
• Log P: 2.170201
• 摩尔折射率: 102.4792 cm^3
• 极化性: 40.073215 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 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