(2R,6R)-11-methoxy-4-[3-(methylsulfanyl)propyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 608109
• 分子式: C17H23NO4S
• 平均质量: 337.43382
• 单一同位素质量: 337.13477922
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)CCCSC)C(=O)O
• Canonical SMILES: CSCCCN1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)C(=O)O
• InChI: InChI=1S/C17H23NO4S/c1-21-12-4-5-13-14-9-18(6-3-7-23-2)10-17(14,16(19)20)11-22-15(13)8-12/h4-5,8,14H,3,6-7,9-11H2,1-2H3,(H,19,20)/t14-,17-/m1/s1
• InChIKey: RHSGWUMAGAGALC-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-[3-(methylsulfanyl)propyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-11-methoxy-4-[3-(methylsulfanyl)propyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-7-methoxy-2-[3-(methylthio)propyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1522608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77209115
• LogD (pH = 7.4): -0.77242893
• Log P: -0.771041
• 摩尔折射率: 90.9597 cm^3
• 极化性: 35.59115 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -6.1
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6