(2R,6R)-4-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 737164
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CSCCN1CCCC1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CSCCN1CCCC1
• InChI: InChI=1S/C20H26N2O4S/c23-18(12-27-10-9-21-7-3-4-8-21)22-11-16-15-5-1-2-6-17(15)26-14-20(16,13-22)19(24)25/h1-2,5-6,16H,3-4,7-14H2,(H,24,25)/t16-,20-/m1/s1
• InChIKey: PBCIMVDKIZRCCM-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)-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-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)-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-pyrrolidin-1-ylethyl)thio]acetyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6768951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6201324
• LogD (pH = 7.4): -1.6267709
• Log P: -1.616802
• 摩尔折射率: 105.1739 cm^3
• 极化性: 40.932594 Å^3
• 极化表面积: 70.08 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: 3.2
• LOG S: -4.78
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6