(2R,6R)-10-methoxy-4-[2-(propan-2-ylsulfanyl)ethyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 669195
• 分子式: C18H25NO4S
• 平均质量: 351.4604
• 单一同位素质量: 351.15042929
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)CCSC(C)C)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)CCSC(C)C)C(=O)O
• InChI: InChI=1S/C18H25NO4S/c1-12(2)24-8-7-19-9-14-13-5-4-6-15(22-3)16(13)23-11-18(14,10-19)17(20)21/h4-6,12,14H,7-11H2,1-3H3,(H,20,21)/t14-,18-/m1/s1
• InChIKey: AUPBDKVTNGPRQH-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-10-methoxy-4-[2-(propan-2-ylsulfanyl)ethyl]-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)-4-[2-(isopropylsulfanyl)ethyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[2-(isopropylthio)ethyl]-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2234604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42190525
• LogD (pH = 7.4): -0.4247542
• Log P: -0.42073682
• 摩尔折射率: 95.5141 cm^3
• 极化性: 37.432224 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: 3.42
• LOG S: -6.75
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6