(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[(1-{tricyclo[4.3.1.03,8]decan-7-yl}ethyl)amino]methyl}-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 190294
• 分子式: C27H41NO2
• 平均质量: 411.61994
• 单一同位素质量: 411.31372956
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CNC(C1C2C3CC(C2)CC1CC3)C
• Canonical SMILES: CC(C1C2CCC3C1CC(C2)C3)NCC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C27H41NO2/c1-15-5-4-8-27(3)13-24-21(12-23(15)27)22(26(29)30-24)14-28-16(2)25-19-7-6-18-9-17(10-19)11-20(18)25/h12,15-22,24-25,28H,4-11,13-14H2,1-3H3/t15-,16?,17?,18?,19?,20?,21+,22?,24+,25?,27+/m0/s1
• InChIKey: QYESPJZMQFTGIX-MRQZRGQKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[(1-{tricyclo[4.3.1.0^3,^8]decan-7-yl}ethyl)amino]methyl}-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)-5,8a-dimethyl-3-{[(1-{tricyclo[4.3.1.0^3,^8]decan-7-yl}ethyl)amino]methyl}-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164246204
• PubChem CID: 16397486

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7206054
• LogD (pH = 7.4): 2.1008484
• Log P: 4.9547973
• 摩尔折射率: 120.4271 cm^3
• 极化性: 48.144142 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