1-{4-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 863313
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C21H24N2O5/c1-11-19(12(2)22-20(11)13(3)24)21(26)23-7-6-15(16(25)9-23)14-4-5-17-18(8-14)28-10-27-17/h4-5,8,15-16,22,25H,6-7,9-10H2,1-3H3/t15-,16+/m0/s1
• InChIKey: QSFWUAUBVWWZHJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.462289
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4392264
• LogD (pH = 7.4): 1.4392232
• Log P: 1.4392265
• 摩尔折射率: 103.9968 cm^3
• 极化性: 39.34202 Å^3
• 极化表面积: 91.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.32
• 极化表面积: 91.86 Å^2
• 可自由旋转的化学键: 3