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

• ChemBase编号: 782519
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c12sc3c(c1CCNC2=O)cc(C(=O)N1C[C@@H]([C@H](C1)O)N(C)C)cc3
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)C(=O)c1ccc2c(c1)c1CCNC(=O)c1s2)C
• InChI: InChI=1S/C18H21N3O3S/c1-20(2)13-8-21(9-14(13)22)18(24)10-3-4-15-12(7-10)11-5-6-19-17(23)16(11)25-15/h3-4,7,13-14,22H,5-6,8-9H2,1-2H3,(H,19,23)/t13-,14-/m0/s1
• InChIKey: LBQDAOKDRWZXPT-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 12-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidine-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,4S)-3-(dimethylamino)-4-hydroxypyrrolidine-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*,4S*)-3-(dimethylamino)-4-hydroxy-1-pyrrolidinyl]carbonyl}-3,4-dihydro[1]benzothieno[2,3-c]pyridin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 13.816544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0231187
• LogD (pH = 7.4): -0.2501307
• Log P: 0.67045903
• 摩尔折射率: 97.0215 cm^3
• 极化性: 37.61339 Å^3
• 极化表面积: 72.88 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: 2
• Log P: -0.35
• LOG S: -2.83
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2