3-{2-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 828971
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C18H26N4O3/c1-19-6-9-21(10-7-19)15-12-20(13-16(15)23)8-11-22-14-4-2-3-5-17(14)25-18(22)24/h2-5,15-16,23H,6-13H2,1H3/t15-,16-/m0/s1
• InChIKey: AUISLWCXSFNTQV-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{2-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethyl}-1,3-benzoxazol-2-one
• 别名: 3-{2-[(3S*,4S*)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 14.185396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.041726
• LogD (pH = 7.4): -0.9211679
• Log P: 0.3380085
• 摩尔折射率: 95.1321 cm^3
• 极化性: 37.312294 Å^3
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.68
• LOG S: -1.45
• 极化表面积: 65.09 Å^2
• 可自由旋转的化学键: 4