(1R,3S)-7-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 563560
• 分子式: C20H31NO4S
• 平均质量: 381.52944
• 单一同位素质量: 381.19737948
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OC)O)CC2)oc(c(c1)CSCCCC)C
• Canonical SMILES: CCCCSCc1cc(oc1C)C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OC
• InChI: InChI=1S/C20H31NO4S/c1-4-5-10-26-13-15-11-16(25-14(15)2)19(23)21-8-6-20(7-9-21)17(22)12-18(20)24-3/h11,17-18,22H,4-10,12-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: CWYSMVQICXXJTJ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-{4-[(butylthio)methyl]-5-methyl-2-furoyl}-3-methoxy-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.6818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1491816
• LogD (pH = 7.4): 2.1491816
• Log P: 2.1491816
• 摩尔折射率: 105.5918 cm^3
• 极化性: 40.516663 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.18
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 7