(3aR,4aR,8aR,9aR)-3-({[(3,4-dimethoxyphenyl)methyl](furan-2-ylmethyl)amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase编号: 202635
• 分子式: C29H37NO6
• 平均质量: 495.60718
• 单一同位素质量: 495.26208791
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1C3(OC3)CCC[C@@]1(C2)C)CN(Cc1occc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN(CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCCC21OC2)Cc1ccco1
• InChI: InChI=1S/C29H37NO6/c1-28-9-5-10-29(18-35-29)26(28)13-21-22(27(31)36-25(21)14-28)17-30(16-20-6-4-11-34-20)15-19-7-8-23(32-2)24(12-19)33-3/h4,6-8,11-12,21-22,25-26H,5,9-10,13-18H2,1-3H3/t21-,22?,25-,26-,28-,29?/m1/s1
• InChIKey: OIAIVSIIVUZNCT-VEIOCNHBSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4aR,8aR,9aR)-3-({[(3,4-dimethoxyphenyl)methyl](furan-2-ylmethyl)amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC传统名: (3aR,4aR,8aR,9aR)-3-({[(3,4-dimethoxyphenyl)methyl](furan-2-ylmethyl)amino}methyl)-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

登记号

• PubChem SID: 164258545
• PubChem CID: 16400270

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3293512
• LogD (pH = 7.4): 3.1033654
• Log P: 3.9853785
• 摩尔折射率: 134.3762 cm^3
• 极化性: 53.20686 Å^3
• 极化表面积: 73.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds