(3aS,4aR,9aR)-3-({4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methyl)-4-hydroxy-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 198991
• 分子式: C32H39ClN2O3
• 平均质量: 535.11666
• 单一同位素质量: 534.2649208
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(C(c2ccc(cc2)Cl)c2ccccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C32H39ClN2O3/c1-21-7-6-10-24-19-27-28(30(36)32(21,24)2)26(31(37)38-27)20-34-15-17-35(18-16-34)29(22-8-4-3-5-9-22)23-11-13-25(33)14-12-23/h3-5,8-14,21,26-30,36H,6-7,15-20H2,1-2H3/t21?,26?,27-,28-,29?,30?,32-/m1/s1
• InChIKey: FGXQERORDNVKRX-IUBNOTFQSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4aR,9aR)-3-({4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methyl)-4-hydroxy-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aS,4aR,9aR)-3-({4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methyl)-4-hydroxy-4a,5-dimethyl-3H,3aH,4H,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164254901
• PubChem CID: 16399307

理论计算性质

• Acid pKa: 14.307273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8079336
• LogD (pH = 7.4): 4.5795574
• Log P: 5.3569856
• 摩尔折射率: 152.135 cm^3
• 极化性: 59.891537 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds