12-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

• ChemBase编号: 402117
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: c12sc3c(c1CCNC2=O)cc(C(=O)N1C[C@H]([C@H](CC1)CO)O)cc3
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1ccc2c(c1)c1CCNC(=O)c1s2
• InChI: InChI=1S/C18H20N2O4S/c21-9-11-4-6-20(8-14(11)22)18(24)10-1-2-15-13(7-10)12-3-5-19-17(23)16(12)25-15/h1-2,7,11,14,21-22H,3-6,8-9H2,(H,19,23)/t11-,14-/m1/s1
• InChIKey: QVKWHTDLCODFBB-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: 12-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• IUPAC传统名: 12-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• 别名: 6-{[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]carbonyl}-3,4-dihydro[1]benzothieno[2,3-c]pyridin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 13.916801
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.13922065
• LogD (pH = 7.4): 0.13922067
• Log P: 0.13922079
• 摩尔折射率: 95.1437 cm^3
• 极化性: 36.730556 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.29
• LOG S: -2.89
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2