N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamide

• ChemBase编号: 224985
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(nc2c(s1)CCC2)NC(=O)CC[C@H]1NC(=O)c2c(NC1=O)cccc2
• Canonical SMILES: O=C(Nc1nc2c(s1)CCC2)CC[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C18H18N4O3S/c23-15(22-18-21-12-6-3-7-14(12)26-18)9-8-13-17(25)19-11-5-2-1-4-10(11)16(24)20-13/h1-2,4-5,13H,3,6-9H2,(H,19,25)(H,20,24)(H,21,22,23)/t13-/m1/s1
• InChIKey: SJOVOAFZWDNHSW-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamide
• IUPAC传统名: N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

登记号

• PubChem SID: 164280895
• PubChem CID: 52905541

理论计算性质

• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.837788
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6435966
• LogD (pH = 7.4): 2.64345
• Log P: 2.6436007
• 摩尔折射率: 98.9758 cm^3
• 极化性: 36.144405 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds