(3aR,5R,8aR,9aR)-8a-methyl-3-{[(1-{tricyclo[4.3.1.03,8]decan-7-yl}ethyl)amino]methyl}-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase编号: 187982
• 分子式: C27H41NO3
• 平均质量: 427.61934
• 单一同位素质量: 427.30864418
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CNC(C1C2C3CC(C2)CC1CC3)C
• Canonical SMILES: CC(C1C2CCC3C1CC(C2)C3)NCC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C27H41NO3/c1-15(24-18-5-4-17-8-16(9-18)10-19(17)24)28-13-21-20-11-23-26(2,12-22(20)31-25(21)29)6-3-7-27(23)14-30-27/h15-24,28H,3-14H2,1-2H3/t15?,16?,17?,18?,19?,20-,21?,22-,23?,24?,26-,27+/m1/s1
• InChIKey: UCGGMGKWGSQOAU-XJZGNVKBSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,8aR,9aR)-8a-methyl-3-{[(1-{tricyclo[4.3.1.0^3,^8]decan-7-yl}ethyl)amino]methyl}-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC传统名: (3aR,5R,8aR,9aR)-8a-methyl-3-{[(1-{tricyclo[4.3.1.0^3,^8]decan-7-yl}ethyl)amino]methyl}-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

登记号

• PubChem SID: 164243892
• PubChem CID: 16396932

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92621696
• LogD (pH = 7.4): 1.3205054
• Log P: 4.159963
• 摩尔折射率: 119.2928 cm^3
• 极化性: 48.33835 Å^3
• 极化表面积: 50.86 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