(3aR,5R,8aR,9aR)-3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase编号: 188420
• 分子式: C25H33ClN2O3
• 平均质量: 444.99412
• 单一同位素质量: 444.21797061
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C25H33ClN2O3/c1-24-6-3-7-25(16-30-25)22(24)13-19-20(23(29)31-21(19)14-24)15-27-8-10-28(11-9-27)18-5-2-4-17(26)12-18/h2,4-5,12,19-22H,3,6-11,13-16H2,1H3/t19-,20?,21-,22?,24-,25+/m1/s1
• InChIKey: COBUSKWZMSWAPG-FKMQAYIFSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,8aR,9aR)-3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC传统名: (3aR,5R,8aR,9aR)-3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

登记号

• PubChem SID: 164244330
• PubChem CID: 16397079

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5395117
• LogD (pH = 7.4): 3.3129768
• Log P: 4.1338124
• 摩尔折射率: 121.1871 cm^3
• 极化性: 47.671986 Å^3
• 极化表面积: 45.31 Å^2
• 可自由旋转的化学键: 3
• 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